CAS 400827-64-7

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Also known as: 400827-64-7, (6r,7r)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride, Schembl17978097, Dtxsid801338050, Mfcd30536245, 4-[2-((6r,7r)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-ylsulfanyl)thiazole-4-yl]-1-methyl-pyridiniumchloride monohydrochloride

Molecular Formula

C₁₆H₁₆Cl₂N₄O₃S₃

Molecular Weight

479.4 g/mol

InChI Key

SCEMEDZWEIWQPU-WGSPLUPMSA-N

1 2D Structure

CAS 400827-64-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride

2.1.2 InChI

InChI=1S/C16H14N4O3S3.2ClH/c1-19-4-2-8(3-5-19)9-6-25-16(18-9)26-10-7-24-14-11(17)13(21)20(14)12(10)15(22)23;;/h2-6,11,14H,7,17H2,1H3;2*1H/t11-,14-;;/m1../s1

2.1.3 InChI Key

SCEMEDZWEIWQPU-WGSPLUPMSA-N

2.1.4 Canonical SMILES

C[N+]1=CC=C(C=C1)C2=CSC(=N2)SC3=C(N4C(C(C4=O)N)SC3)C(=O)O.Cl.[Cl-]

2.1.5 Isomeric SMILES

C[N+]1=CC=C(C=C1)C2=CSC(=N2)SC3=C(N4[C@@H]([C@@H](C4=O)N)SC3)C(=O)O.Cl.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 400827-64-7

2. (6r,7r)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid;chloride;hydrochloride

3. Schembl17978097

4. Dtxsid801338050

5. Mfcd30536245

6. 4-[2-((6r,7r)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-ylsulfanyl)thiazole-4-yl]-1-methyl-pyridiniumchloride Monohydrochloride

7. Ds-19615

8. Pyridinium,4-[2-[[(6r,7r)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, Chloride, Monohydrochloride

9. Cs-0163435

10. D83779

11. A924479

12. 4-(2-(((6r,7r)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)thio)thiazol-4-yl)-1-methylpyridin-1-iumchloridehydrochloride

13. 4-(2-{[(6r,7r)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridin-1-ium Hydrochloride Chloride

2.3 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₆Cl₂N₄O₃S₃
Molecular Weight	479.4 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	477.9761593 g/mol
Monoisotopic Mass	477.9761593 g/mol
Topological Polar Surface Area	179 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	638
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3