3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C12H8ClNO3S — CID 67838102

IUPAC3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(c2ccc(Cl)cc2)SC2CC(=O)N12
InChIInChI=1S/C12H8ClNO3S/c13-7-3-1-6(2-4-7)11-10(12(16)17)14-8(15)5-9(14)18-11/h1-4,9H,5H2,(H,16,17)
InChIKeyISGWUIJZJOQYFU-UHFFFAOYSA-N
MW281.72 g/mol
LogP2.40
Rot. Bonds2

About 3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67838102) has the molecular formula C12H8ClNO3S and a molecular weight of 281.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67838102
Molecular FormulaC12H8ClNO3S
Molecular Weight281.72 g/mol
Exact Mass280.99
IUPAC Name3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(c2ccc(Cl)cc2)SC2CC(=O)N12
InChIInChI=1S/C12H8ClNO3S/c13-7-3-1-6(2-4-7)11-10(12(16)17)14-8(15)5-9(14)18-11/h1-4,9H,5H2,(H,16,17)
InChIKeyISGWUIJZJOQYFU-UHFFFAOYSA-N
XLogP2.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67838102) is 3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(c2ccc(Cl)cc2)SC2CC(=O)N12.
What is the InChIKey of 3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ISGWUIJZJOQYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3S/c13-7-3-1-6(2-4-7)11-10(12(16)17)14-8(15)5-9(14)18-11/h1-4,9H,5H2,(H,16,17).
What are the key properties of 3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 281.72 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67838102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).