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

C22H20Cl2N3O5S2+ — CID 152747567

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

(6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[[2-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 152747567) has the molecular formula C22H20Cl2N3O5S2+ and a molecular weight of 541.46 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[[2-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-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]-3-[[2-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 152747567
• Molecular Formula: C22H20Cl2N3O5S2+
• Molecular Weight: 541.46 g/mol
• Exact Mass: 540.02
• IUPAC Name: (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[[2-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3CO)CS[C@H]12
• InChI: InChI=1S/C22H19Cl2N3O5S2/c23-13-4-5-15(24)16(7-13)33-11-17(29)25-18-20(30)27-19(22(31)32)12(10-34-21(18)27)8-26-6-2-1-3-14(26)9-28/h1-7,18,21,28H,8-11H2,(H-,25,29,31,32)/p+1/t18-,21-/m1/s1
• InChIKey: SUJBIJYFFRSRKA-WIYYLYMNSA-O
• XLogP: 2.30
• TPSA: 110.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.46
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-3-[[2-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-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]-3-[[2-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 152747567) is (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[[2-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-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]-3-[[2-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-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]-3-[[2-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3CO)CS[C@H]12.

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

The InChIKey is SUJBIJYFFRSRKA-WIYYLYMNSA-O. The full InChI is InChI=1S/C22H19Cl2N3O5S2/c23-13-4-5-15(24)16(7-13)33-11-17(29)25-18-20(30)27-19(22(31)32)12(10-34-21(18)27)8-26-6-2-1-3-14(26)9-28/h1-7,18,21,28H,8-11H2,(H-,25,29,31,32)/p+1/t18-,21-/m1/s1.

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

(6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[[2-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 541.46 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[[2-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 152747567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).