(6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H15ClN2O8S — CID 22827046

About (6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22827046) has the molecular formula C16H15ClN2O8S and a molecular weight of 430.82 g/mol. Its IUPAC name is (6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22827046
• Molecular Formula: C16H15ClN2O8S
• Molecular Weight: 430.82 g/mol
• Exact Mass: 430.02
• IUPAC Name: (6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(CO)CS(=O)(=O)[C@H]2[C@@H](NC(=O)C(O)c3cccc(Cl)c3)C(=O)N12
• InChI: InChI=1S/C16H15ClN2O8S/c17-9-3-1-2-7(4-9)12(21)13(22)18-10-14(23)19-11(16(24)25)8(5-20)6-28(26,27)15(10)19/h1-4,10,12,15,20-21H,5-6H2,(H,18,22)(H,24,25)/t10-,12?,15-/m0/s1
• InChIKey: KFZVEZVFTQJNMC-BTXGZQJSSA-N
• XLogP: -1.21
• TPSA: 161.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.82
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22827046) is (6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(CO)CS(=O)(=O)[C@H]2[C@@H](NC(=O)C(O)c3cccc(Cl)c3)C(=O)N12.

What is the InChIKey of (6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KFZVEZVFTQJNMC-BTXGZQJSSA-N. The full InChI is InChI=1S/C16H15ClN2O8S/c17-9-3-1-2-7(4-9)12(21)13(22)18-10-14(23)19-11(16(24)25)8(5-20)6-28(26,27)15(10)19/h1-4,10,12,15,20-21H,5-6H2,(H,18,22)(H,24,25)/t10-,12?,15-/m0/s1.

What are the key properties of (6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 430.82 g/mol, XLogP of -1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22827046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).