(6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H15ClN2O4S — CID 22805469

IUPAC(6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccc(Cl)c3)[C@@H]2S1
InChIInChI=1S/C16H15ClN2O4S/c1-8-5-11(16(22)23)19-14(21)13(15(19)24-8)18-12(20)7-9-3-2-4-10(17)6-9/h2-6,8,13,15H,7H2,1H3,(H,18,20)(H,22,23)/t8?,13?,15-/m0/s1
InChIKeyJPUWCVTYBFVYTJ-IOWYSKFVSA-N
MW366.83 g/mol
LogP1.64
Rot. Bonds4

About (6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22805469) has the molecular formula C16H15ClN2O4S and a molecular weight of 366.83 g/mol. Its IUPAC name is (6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22805469
Molecular FormulaC16H15ClN2O4S
Molecular Weight366.83 g/mol
Exact Mass366.04
IUPAC Name(6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccc(Cl)c3)[C@@H]2S1
InChIInChI=1S/C16H15ClN2O4S/c1-8-5-11(16(22)23)19-14(21)13(15(19)24-8)18-12(20)7-9-3-2-4-10(17)6-9/h2-6,8,13,15H,7H2,1H3,(H,18,20)(H,22,23)/t8?,13?,15-/m0/s1
InChIKeyJPUWCVTYBFVYTJ-IOWYSKFVSA-N
XLogP1.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cephalexin
CID 27447
Cefaclor
CID 51039
Cefaclor Monohydrate
CID 51038
Cephalexin Monohydrate
CID 62921
(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
7-(2-Amino(phenyl)acetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 2609
Cephalosporin G
CID 68940
7-[(2-Chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 4773837
Cephalexin Hydrochloride
CID 62979
CID 7048572
CID 7048572
(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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22805469) is (6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1C=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccc(Cl)c3)[C@@H]2S1.
What is the InChIKey of (6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JPUWCVTYBFVYTJ-IOWYSKFVSA-N. The full InChI is InChI=1S/C16H15ClN2O4S/c1-8-5-11(16(22)23)19-14(21)13(15(19)24-8)18-12(20)7-9-3-2-4-10(17)6-9/h2-6,8,13,15H,7H2,1H3,(H,18,20)(H,22,23)/t8?,13?,15-/m0/s1.
What are the key properties of (6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 366.83 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22805469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).