CAS 246035-38-1

Also known as: 246035-38-1, Cid 10927678, S-2-benzothiazolyl (z)-2-(2-aminothiazole-4-yl)-2-methoxy-carbonylmethioacetate, Methyl 2-[(z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxyacetate, (z)-methyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)acetate, Ec 700-101-6

Molecular Formula

C₁₅H₁₂N₄O₄S₃

Molecular Weight

408.5 g/mol

InChI Key

OAMJLTUHASKYSM-UNOMPAQXSA-N

1 2D Structure

CAS 246035-38-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxyacetate

2.1.2 InChI

InChI=1S/C15H12N4O4S3/c1-22-11(20)6-23-19-12(9-7-24-14(16)17-9)13(21)26-15-18-8-4-2-3-5-10(8)25-15/h2-5,7H,6H2,1H3,(H2,16,17)/b19-12-

2.1.3 InChI Key

OAMJLTUHASKYSM-UNOMPAQXSA-N

2.1.4 Canonical SMILES

COC(=O)CON=C(C1=CSC(=N1)N)C(=O)SC2=NC3=CC=CC=C3S2

2.1.5 Isomeric SMILES

COC(=O)CO/N=C(/C1=CSC(=N1)N)\C(=O)SC2=NC3=CC=CC=C3S2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 246035-38-1

2. Cid 10927678

3. S-2-benzothiazolyl (z)-2-(2-aminothiazole-4-yl)-2-methoxy-carbonylmethioacetate

4. Methyl 2-[(z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxyacetate

5. (z)-methyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)acetate

6. Ec 700-101-6

7. Dtxsid901115180

8. Mfcd08704788

9. Akos015963328

10. Ac-5573

11. As-15775

12. Methyl ((((1z)-1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene)amino)oxy)acetate

13. 035b381

14. A817391

15. J-502638

16. (z)-methyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-yloxy)-2-thioxoethylidene)amino)oxy)acetate

17. (z)-methyl2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)acetate

18. 2-mercaptobenzotriazoyl-(z)-2-(2-aminothiazole-4-yl)-2-(methyoxycarbonyl Methoxyimino)acetate(mica Ester)

19. Methyl 2-[[(z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]acetate

20. Methyl 2-[[1-(2-aminothiazol-4-yl)-2-(1,3-benzothiazol-2-yloxy)-2-thioxo-ethylidene]amino]oxyacetate;s-2-benzothiazolyl (z)-2-(2-aminothiazole-4-yl)-2-methoxy-carbonylmethioacetate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₂N₄O₄S₃
Molecular Weight	408.5 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	408.00206840 g/mol
Monoisotopic Mass	408.00206840 g/mol
Topological Polar Surface Area	199 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	565
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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IOL Chemicals and Pharmaceuticals

IOL Chemicals is an innovation-driven bulk drug, Intermediate and Specialty Chemicals company.

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CAS Number

246035-38-1

Intermediate Name

MICA Ester

About the Company

With a history spanning over three decades, IOL Chemicals and Pharmaceuticals Limited is an innovation-dr...

With a history spanning over three decades, IOL Chemicals and Pharmaceuticals Limited is an innovation-driven company that specializes in bulk drugs, intermediates and specialty chemicals. As an API-based company, IOL Chemicals has substantial manufacturing capacities that provide economies of scale and cost advantages. It also has extensive expertise in specialty chemicals. IOL Chemicals’ API portfolio includes various therapeutic categories such as pain management, anti-diabetic, anti-hypertensive and anti-convulsant. IOL Chemicals is a backward-integrated company that produces all intermediates and key starting materials for ibuprofen.

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MICA Easter (M70)

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Our journey began in 1969, with our first manufacturing facility Jet Chemicals Pvt. Ltd (JCPL), a pioneer...

Our journey began in 1969, with our first manufacturing facility Jet Chemicals Pvt. Ltd (JCPL), a pioneer in manufacturing Pharmaceutical Excipients (Saccharin and its salts) in India. In 1988, company started manufacturing Specialty chemicals, X-Ray Contrast Media intermediates along with Custom synthesis and Toll manufacturing. Blue Circle Organics Pvt. Ltd (BCOPL) was established with a vision to provide high quality Intermediates and Active Pharmaceutical Ingredients to the global pharma industry.

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2-Mercaptobenzot hiazoyl (Z)-2-(2-A...

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Zhejiang Apeloa Medical Technology Co., Ltd.(Zhejiang Apeloa Jiayuan Pharmaceutical Co., Ltd.) is a medic...

Zhejiang Apeloa Medical Technology Co., Ltd.(Zhejiang Apeloa Jiayuan Pharmaceutical Co., Ltd.) is a medicinal industry enterprise integrating R&D, manufacturing，marketing and contract manufacture of Intermediates, API and Amino acid. She owns the GMP workshops and USA FDA site inspected the API division at May, 2007, intermediates division at Jan., 2009.R&D center is a State Certificate Enterprise and Postdoctoral Workstation. She has acquired USA FDA and SFDA approval and got GMP and certificates.

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