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CAS 161798-01-2
PharmaCompass
CAS 161798-01-2
Also known as: 161798-01-2, Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate, Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl thiazole-5-carboxylate, Ethyl2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate, Molport-009-199-844, Act06263
Molecular Formula
C14H13NO4S
Molecular Weight
291.321  g/mol
InChI Key
UIJOKDCOTANGQI-LCYFTJDESA-N

1 2D Structure

CAS 161798-01-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl (2Z)-2-(3-formyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3H-1,3-thiazole-5-carboxylate
2.1.2 InChI
InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,15H,3H2,1-2H3/b13-9-
2.1.3 InChI Key
UIJOKDCOTANGQI-LCYFTJDESA-N
2.1.4 Canonical SMILES
CCOC(=O)C1=C(NC(=C2C=CC(=O)C(=C2)C=O)S1)C
2.1.5 Isomeric SMILES
CCOC(=O)C1=C(N/C(=C/2\C=CC(=O)C(=C2)C=O)/S1)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 161798-01-2

2. Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate

3. Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl Thiazole-5-carboxylate

4. Ethyl2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate

5. Molport-009-199-844

6. Act06263

7. Mfcd13194810

8. Sbb066595

9. Akos015897623

10. Ac-5909

11. Ds-1887

12. Mp-0382

13. Qc-6291

14. Kb-02568

15. Kb-50752

16. Ab0005332

17. Db-002199

18. 4ch-008823

19. Am20090757

20. St24030455

21. W3517

22. I09-1306

23. Ethyl 2-(3-formyl-4-hydroxy Phenyl)-4-methyl Thiazole -5- Carboxylate

24. Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl Thiazole-5- Carboxylate

25. Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

26. 5-thiazolecarboxylic Acid, 2-(3-formyl-4-hydroxyphenyl)-4-methyl-, Ethyl Ester

27. 5-thiazolecarboxylic Acid,2-(3-formyl-4-hydroxyphenyl)-4-methyl-,ethyl Ester

2.3 Create Date
2010-06-17
3 Chemical and Physical Properties
Molecular Weight 291.321 g/mol
Molecular Formula C14H13NO4S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass291.057 g/mol
Monoisotopic Mass291.057 g/mol
Topological Polar Surface Area97.8 A^2
Heavy Atom Count20
Formal Charge0
Complexity611
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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