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

C12H11ClN2O5S2 — CID 67941350

IUPAC(6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=C(Cl)C(=O)OC3)CS[C@@H]12
InChIInChI=1S/C12H11ClN2O5S2/c13-6-5(1-20-12(6)19)21-2-4-3-22-10-7(14)9(16)15(10)8(4)11(17)18/h7,10H,1-3,14H2,(H,17,18)/t7-,10+/m1/s1
InChIKeyFOSKFGJQHBQBCZ-XCBNKYQSSA-N
MW362.82 g/mol
LogP0.31
Rot. Bonds4

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

(6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67941350) has the molecular formula C12H11ClN2O5S2 and a molecular weight of 362.82 g/mol. Its IUPAC name is (6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67941350
Molecular FormulaC12H11ClN2O5S2
Molecular Weight362.82 g/mol
Exact Mass361.98
IUPAC Name(6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=C(Cl)C(=O)OC3)CS[C@@H]12
InChIInChI=1S/C12H11ClN2O5S2/c13-6-5(1-20-12(6)19)21-2-4-3-22-10-7(14)9(16)15(10)8(4)11(17)18/h7,10H,1-3,14H2,(H,17,18)/t7-,10+/m1/s1
InChIKeyFOSKFGJQHBQBCZ-XCBNKYQSSA-N
XLogP0.31
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-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)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
(6S)-7-amino-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54175578
(6R)-7-amino-3-[(5-methyl-2H-triazol-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587035
(6R,7S)-7-amino-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135602153
(6R,7R)-7-amino-3-[(2-methyl-6-oxopyran-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67941354
(6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54374994
(6R,7R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10882089
(6R)-7-amino-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67887386
(6R)-7-amino-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70530302
(7R)-7-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10640988
(6R,7S)-7-amino-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7038182
(6R,7R)-7-amino-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163965200

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67941350) is (6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=C(Cl)C(=O)OC3)CS[C@@H]12.
What is the InChIKey of (6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is FOSKFGJQHBQBCZ-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H11ClN2O5S2/c13-6-5(1-20-12(6)19)21-2-4-3-22-10-7(14)9(16)15(10)8(4)11(17)18/h7,10H,1-3,14H2,(H,17,18)/t7-,10+/m1/s1.
What are the key properties of (6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 362.82 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-amino-3-[(4-chloro-5-oxo-2H-furan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67941350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).