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

C24H21Cl2N8O5S3+ — CID 152749771

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

(6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 152749771) has the molecular formula C24H21Cl2N8O5S3+ and a molecular weight of 668.59 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 152749771
• Molecular Formula: C24H21Cl2N8O5S3+
• Molecular Weight: 668.59 g/mol
• Exact Mass: 667.02
• IUPAC Name: (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1)Nc1nn[nH]n1
• InChI: InChI=1S/C24H20Cl2N8O5S3/c25-13-1-2-15(26)16(7-13)41-11-18(36)27-19-21(37)34-20(23(38)39)12(10-42-22(19)34)9-40-14-3-5-33(6-4-14)8-17(35)28-24-29-31-32-30-24/h1-7,19,22H,8-11H2,(H3-,27,28,29,30,31,32,35,36,38,39)/p+1/t19-,22-/m1/s1
• InChIKey: XICSULFDXCJOGM-DENIHFKCSA-O
• XLogP: 2.06
• TPSA: 174.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.59
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 152749771) is (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1)Nc1nn[nH]n1.

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

The InChIKey is XICSULFDXCJOGM-DENIHFKCSA-O. The full InChI is InChI=1S/C24H20Cl2N8O5S3/c25-13-1-2-15(26)16(7-13)41-11-18(36)27-19-21(37)34-20(23(38)39)12(10-42-22(19)34)9-40-14-3-5-33(6-4-14)8-17(35)28-24-29-31-32-30-24/h1-7,19,22H,8-11H2,(H3-,27,28,29,30,31,32,35,36,38,39)/p+1/t19-,22-/m1/s1.

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

(6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 668.59 g/mol, XLogP of 2.06, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-[[1-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 152749771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).