3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H13ClN2O5S — CID 2955344

IUPAC3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12
InChIInChI=1S/C15H13ClN2O5S/c16-9-7-24-14-11(13(20)18(14)12(9)15(21)22)17-10(19)6-23-8-4-2-1-3-5-8/h1-5,11,14H,6-7H2,(H,17,19)(H,21,22)
InChIKeySFKVLPYGFDNYCG-UHFFFAOYSA-N
MW368.80 g/mol
LogP1.00
Rot. Bonds5

About 3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 2955344) has the molecular formula C15H13ClN2O5S and a molecular weight of 368.80 g/mol. Its IUPAC name is 3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID2955344
Molecular FormulaC15H13ClN2O5S
Molecular Weight368.80 g/mol
Exact Mass368.02
IUPAC Name3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12
InChIInChI=1S/C15H13ClN2O5S/c16-9-7-24-14-11(13(20)18(14)12(9)15(21)22)17-10(19)6-23-8-4-2-1-3-5-8/h1-5,11,14H,6-7H2,(H,17,19)(H,21,22)
InChIKeySFKVLPYGFDNYCG-UHFFFAOYSA-N
XLogP1.00
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 2955344) is 3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12.
What is the InChIKey of 3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SFKVLPYGFDNYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O5S/c16-9-7-24-14-11(13(20)18(14)12(9)15(21)22)17-10(19)6-23-8-4-2-1-3-5-8/h1-5,11,14H,6-7H2,(H,17,19)(H,21,22).
What are the key properties of 3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 368.80 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 2955344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).