(6R,7R)-7-[[2-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H19Cl2N4O6S4+ — CID 152745724

About (6R,7R)-7-[[2-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 152745724) has the molecular formula C22H19Cl2N4O6S4+ and a molecular weight of 634.59 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 152745724
• Molecular Formula: C22H19Cl2N4O6S4+
• Molecular Weight: 634.59 g/mol
• Exact Mass: 632.96
• IUPAC Name: (6R,7R)-7-[[2-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(CSc2cc[n+](CC(O)=S(=O)=O)cc2)CS[C@@H]2[C@H](NC(=S)Cc3cc(Cl)nc(Cl)c3)C(=O)N12
• InChI: InChI=1S/C22H18Cl2N4O6S4/c23-14-5-11(6-15(24)25-14)7-16(35)26-18-20(30)28-19(22(31)32)12(10-37-21(18)28)9-36-13-1-3-27(4-2-13)8-17(29)38(33)34/h1-6,18,21H,7-10H2,(H2-,26,29,31,32,35)/p+1/t18-,21-/m1/s1
• InChIKey: IIZPSNZCHLQXFL-WIYYLYMNSA-O
• XLogP: 2.12
• TPSA: 140.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 152745724) is (6R,7R)-7-[[2-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-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-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(CSc2cc[n+](CC(O)=S(=O)=O)cc2)CS[C@@H]2[C@H](NC(=S)Cc3cc(Cl)nc(Cl)c3)C(=O)N12.

What is the InChIKey of (6R,7R)-7-[[2-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IIZPSNZCHLQXFL-WIYYLYMNSA-O. The full InChI is InChI=1S/C22H18Cl2N4O6S4/c23-14-5-11(6-15(24)25-14)7-16(35)26-18-20(30)28-19(22(31)32)12(10-37-21(18)28)9-36-13-1-3-27(4-2-13)8-17(29)38(33)34/h1-6,18,21H,7-10H2,(H2-,26,29,31,32,35)/p+1/t18-,21-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 634.59 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2,6-dichloro-4-pyridinyl)ethanethioyl]amino]-3-[[1-(2-hydroxy-2-sulfonylethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 152745724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).