(6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H9Cl2N3O4S2 — CID 54242035

IUPAC(6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1csc(Cl)n1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12
InChIInChI=1S/C12H9Cl2N3O4S2/c13-5-3-22-10-7(9(19)17(10)8(5)11(20)21)16-6(18)1-4-2-23-12(14)15-4/h2,7,10H,1,3H2,(H,16,18)(H,20,21)/t7-,10+/m1/s1
InChIKeyQQRPJUDOQWETCC-XCBNKYQSSA-N
MW394.26 g/mol
LogP1.27
Rot. Bonds4

About (6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54242035) has the molecular formula C12H9Cl2N3O4S2 and a molecular weight of 394.26 g/mol. Its IUPAC name is (6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54242035
Molecular FormulaC12H9Cl2N3O4S2
Molecular Weight394.26 g/mol
Exact Mass392.94
IUPAC Name(6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1csc(Cl)n1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12
InChIInChI=1S/C12H9Cl2N3O4S2/c13-5-3-22-10-7(9(19)17(10)8(5)11(20)21)16-6(18)1-4-2-23-12(14)15-4/h2,7,10H,1,3H2,(H,16,18)(H,20,21)/t7-,10+/m1/s1
InChIKeyQQRPJUDOQWETCC-XCBNKYQSSA-N
XLogP1.27
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-3-chloro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54035670
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14180350
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22810990
(6R,7R)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 170454852
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88776370
3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 123756663
(6R)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88702176
trimethylsilyl (6S,7R)-3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22805891
potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173459798
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54282733
(6R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88737879
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88607984

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54242035) is (6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1csc(Cl)n1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12.
What is the InChIKey of (6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is QQRPJUDOQWETCC-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H9Cl2N3O4S2/c13-5-3-22-10-7(9(19)17(10)8(5)11(20)21)16-6(18)1-4-2-23-12(14)15-4/h2,7,10H,1,3H2,(H,16,18)(H,20,21)/t7-,10+/m1/s1.
What are the key properties of (6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 394.26 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54242035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).