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

C15H13ClN2O4S — CID 4773837

IUPAC7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccccc3Cl)C2SC1
InChIInChI=1S/C15H13ClN2O4S/c1-7-6-23-14-10(13(20)18(14)11(7)15(21)22)17-12(19)8-4-2-3-5-9(8)16/h2-5,10,14H,6H2,1H3,(H,17,19)(H,21,22)
InChIKeyKAQSYOBVGLVJFK-UHFFFAOYSA-N
MW352.80 g/mol
LogP1.71
Rot. Bonds3

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

7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 4773837) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID4773837
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC Name7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccccc3Cl)C2SC1
InChIInChI=1S/C15H13ClN2O4S/c1-7-6-23-14-10(13(20)18(14)11(7)15(21)22)17-12(19)8-4-2-3-5-9(8)16/h2-5,10,14H,6H2,1H3,(H,17,19)(H,21,22)
InChIKeyKAQSYOBVGLVJFK-UHFFFAOYSA-N
XLogP1.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

Cephalexin
CID 27447
Cefaclor
CID 51039
Cephalexin Monohydrate
CID 62921
Cefaclor Monohydrate
CID 51038
Cephalexin Hydrochloride
CID 62979
(6R,7R)-7-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 6560168
(6R-(6alpha,7beta))-7-(Aminophenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 40958
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 194216
7-(2-Amino(phenyl)acetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 2609
7-(2-Amino(phenyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 2666
cefalexin HCl monohydrate
CID 62922
CID 7048572
CID 7048572

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 4773837) is 7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccccc3Cl)C2SC1.
What is the InChIKey of 7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is KAQSYOBVGLVJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c1-7-6-23-14-10(13(20)18(14)11(7)15(21)22)17-12(19)8-4-2-3-5-9(8)16/h2-5,10,14H,6H2,1H3,(H,17,19)(H,21,22).
What are the key properties of 7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 352.80 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 4773837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).