(6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H24Cl2N3O6S4+ — CID 152745199

About (6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 152745199) has the molecular formula C25H24Cl2N3O6S4+ and a molecular weight of 661.66 g/mol. Its IUPAC name is (6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 152745199
• Molecular Formula: C25H24Cl2N3O6S4+
• Molecular Weight: 661.66 g/mol
• Exact Mass: 659.99
• IUPAC Name: (6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)CSCC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1
• InChI: InChI=1S/C25H23Cl2N3O6S4/c26-15-1-2-17(27)18(9-15)39-12-19(31)28-21-23(34)30-22(25(35)36)14(11-40-24(21)30)10-38-16-3-5-29(6-4-16)7-8-37-13-20(32)33/h1-6,9,21,24H,7-8,10-13H2,(H2-,28,31,32,33,35,36)/p+1/t21-,24-/m1/s1
• InChIKey: VSYPNIOXKZGYGC-ZJSXRUAMSA-O
• XLogP: 3.72
• TPSA: 127.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.66
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 152745199) is (6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)CSCC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1.

What is the InChIKey of (6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VSYPNIOXKZGYGC-ZJSXRUAMSA-O. The full InChI is InChI=1S/C25H23Cl2N3O6S4/c26-15-1-2-17(27)18(9-15)39-12-19(31)28-21-23(34)30-22(25(35)36)14(11-40-24(21)30)10-38-16-3-5-29(6-4-16)7-8-37-13-20(32)33/h1-6,9,21,24H,7-8,10-13H2,(H2-,28,31,32,33,35,36)/p+1/t21-,24-/m1/s1.

What are the key properties of (6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 661.66 g/mol, XLogP of 3.72, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-[2-(carboxymethylsulfanyl)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 152745199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).