(6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C9H9ClN2O4S — CID 54550323

IUPAC(6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=CN[C@@H]1C(=O)N2C(C(=O)O)=C(CCl)CS[C@@H]12
InChIInChI=1S/C9H9ClN2O4S/c10-1-4-2-17-8-5(11-3-13)7(14)12(8)6(4)9(15)16/h3,5,8H,1-2H2,(H,11,13)(H,15,16)/t5-,8+/m1/s1
InChIKeyZJKWRKAUIHFHEA-XRGYYRRGSA-N
MW276.70 g/mol
LogP-0.41
Rot. Bonds4

About (6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54550323) has the molecular formula C9H9ClN2O4S and a molecular weight of 276.70 g/mol. Its IUPAC name is (6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54550323
Molecular FormulaC9H9ClN2O4S
Molecular Weight276.70 g/mol
Exact Mass276.00
IUPAC Name(6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=CN[C@@H]1C(=O)N2C(C(=O)O)=C(CCl)CS[C@@H]12
InChIInChI=1S/C9H9ClN2O4S/c10-1-4-2-17-8-5(11-3-13)7(14)12(8)6(4)9(15)16/h3,5,8H,1-2H2,(H,11,13)(H,15,16)/t5-,8+/m1/s1
InChIKeyZJKWRKAUIHFHEA-XRGYYRRGSA-N
XLogP-0.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-7-formamido-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88734735
7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69011205
(6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139651766
(6R)-7-formamido-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88815718
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
1,1'-biphenyl;(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398558
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate
CID 145324204
(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131718134
(6S,7R)-7-formamido-8-oxo-3-(2H-triazol-4-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57266798
(6R,7S)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819002
methyl (6R)-7-benzamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008958

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54550323) is (6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=CN[C@@H]1C(=O)N2C(C(=O)O)=C(CCl)CS[C@@H]12.
What is the InChIKey of (6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZJKWRKAUIHFHEA-XRGYYRRGSA-N. The full InChI is InChI=1S/C9H9ClN2O4S/c10-1-4-2-17-8-5(11-3-13)7(14)12(8)6(4)9(15)16/h3,5,8H,1-2H2,(H,11,13)(H,15,16)/t5-,8+/m1/s1.
What are the key properties of (6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 276.70 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54550323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).