(6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H17ClN2O7S2 — CID 88759408

About (6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88759408) has the molecular formula C17H17ClN2O7S2 and a molecular weight of 460.92 g/mol. Its IUPAC name is (6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88759408
• Molecular Formula: C17H17ClN2O7S2
• Molecular Weight: 460.92 g/mol
• Exact Mass: 460.02
• IUPAC Name: (6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1ccc(C(C(=O)NC2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)S(=O)(=O)O)cc1C
• InChI: InChI=1S/C17H17ClN2O7S2/c1-7-3-4-9(5-8(7)2)13(29(25,26)27)14(21)19-11-15(22)20-12(17(23)24)10(18)6-28-16(11)20/h3-5,11,13,16H,6H2,1-2H3,(H,19,21)(H,23,24)(H,25,26,27)/t11?,13?,16-/m1/s1
• InChIKey: XUSPOHMERVEQBA-IJGSQOGDSA-N
• XLogP: 1.17
• TPSA: 141.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.92
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88759408) is (6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ccc(C(C(=O)NC2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)S(=O)(=O)O)cc1C.

What is the InChIKey of (6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XUSPOHMERVEQBA-IJGSQOGDSA-N. The full InChI is InChI=1S/C17H17ClN2O7S2/c1-7-3-4-9(5-8(7)2)13(29(25,26)27)14(21)19-11-15(22)20-12(17(23)24)10(18)6-28-16(11)20/h3-5,11,13,16H,6H2,1-2H3,(H,19,21)(H,23,24)(H,25,26,27)/t11?,13?,16-/m1/s1.

What are the key properties of (6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 460.92 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88759408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).