(6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C8H8ClNO5S — CID 22848771

IUPAC(6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)[C@H](Cl)[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C8H8ClNO5S/c1-3-2-16(14,15)7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2H2,1H3,(H,12,13)/t4-,7-/m0/s1
InChIKeyUVICYMCDMGXYCN-FFWSUHOLSA-N
MW265.67 g/mol
LogP-0.45
Rot. Bonds1

About (6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22848771) has the molecular formula C8H8ClNO5S and a molecular weight of 265.67 g/mol. Its IUPAC name is (6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22848771
Molecular FormulaC8H8ClNO5S
Molecular Weight265.67 g/mol
Exact Mass264.98
IUPAC Name(6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)[C@H](Cl)[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C8H8ClNO5S/c1-3-2-16(14,15)7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2H2,1H3,(H,12,13)/t4-,7-/m0/s1
InChIKeyUVICYMCDMGXYCN-FFWSUHOLSA-N
XLogP-0.45
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.67
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(7S)-7-chloro-N,N-diethyl-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 24808943
(7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 24808994
benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14315408
3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14609499
(6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67658384
(6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67770651
(6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56641342
(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54093277
(2R)-3-[(6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-aminopropanoic acid
CID 11743238
(6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 139710014
(6R,7S)-3-(acetyloxymethyl)-7-chloro-4-methylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67921630
1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 57138860

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22848771) is (6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)[C@H](Cl)[C@@H]2S(=O)(=O)C1.
What is the InChIKey of (6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UVICYMCDMGXYCN-FFWSUHOLSA-N. The full InChI is InChI=1S/C8H8ClNO5S/c1-3-2-16(14,15)7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2H2,1H3,(H,12,13)/t4-,7-/m0/s1.
What are the key properties of (6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 265.67 g/mol, XLogP of -0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22848771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).