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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 30246-33-4, Cefazolin impurity a, Schembl11675089, Bcp12160, W-110774, (7r)-7-amino-3-((5-methyl-1,3,4-thiadiazol-2-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Molecular Formula

C₁₁H₁₂N₄O₃S₃

Molecular Weight

344.4 g/mol

InChI Key

HJSGHKMSDOLGJJ-VJSCVCEBSA-N

1 2D Structure

7-Amino-3-[(5-Methyl-1,3,4-Thiadiazol-2-Yl)Thiomethyl]Cephalosphoranic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(7R)-7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9?/m1/s1

2.1.3 InChI Key

HJSGHKMSDOLGJJ-VJSCVCEBSA-N

2.1.4 Canonical SMILES

CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)N)SC2)C(=O)O

2.1.5 Isomeric SMILES

CC1=NN=C(S1)SCC2=C(N3C([C@@H](C3=O)N)SC2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 30246-33-4

2. Cefazolin Impurity A

3. Schembl11675089

4. Bcp12160

5. W-110774

6. (7r)-7-amino-3-((5-methyl-1,3,4-thiadiazol-2-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₂N₄O₃S₃
Molecular Weight	344.4 g/mol
XLogP3	-3.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	344.00715378 g/mol
Monoisotopic Mass	344.00715378 g/mol
Topological Polar Surface Area	188 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	515
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1