7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H22Cl2N4O4S4 — CID 142663257

About 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 142663257) has the molecular formula C24H22Cl2N4O4S4 and a molecular weight of 629.64 g/mol. Its IUPAC name is 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 142663257
• Molecular Formula: C24H22Cl2N4O4S4
• Molecular Weight: 629.64 g/mol
• Exact Mass: 627.99
• IUPAC Name: 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCSc1nc(C)cc(S/C=C/C2=C(C(=O)O)N3C(=O)C(NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)n1
• InChI: InChI=1S/C24H22Cl2N4O4S4/c1-3-35-24-27-12(2)8-18(29-24)36-7-6-13-10-38-22-19(21(32)30(22)20(13)23(33)34)28-17(31)11-37-16-9-14(25)4-5-15(16)26/h4-9,19,22H,3,10-11H2,1-2H3,(H,28,31)(H,33,34)/b7-6+
• InChIKey: TZCDCBOGYJSKHI-VOTSOKGWSA-N
• XLogP: 5.34
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 142663257) is 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCSc1nc(C)cc(S/C=C/C2=C(C(=O)O)N3C(=O)C(NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)n1.

What is the InChIKey of 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is TZCDCBOGYJSKHI-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H22Cl2N4O4S4/c1-3-35-24-27-12(2)8-18(29-24)36-7-6-13-10-38-22-19(21(32)30(22)20(13)23(33)34)28-17(31)11-37-16-9-14(25)4-5-15(16)26/h4-9,19,22H,3,10-11H2,1-2H3,(H,28,31)(H,33,34)/b7-6+.

What are the key properties of 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 629.64 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(E)-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 142663257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).