(6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H24N6O8PS4+ — CID 123337367

About (6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 123337367) has the molecular formula C24H24N6O8PS4+ and a molecular weight of 683.73 g/mol. Its IUPAC name is (6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 123337367
• Molecular Formula: C24H24N6O8PS4+
• Molecular Weight: 683.73 g/mol
• Exact Mass: 683.03
• IUPAC Name: (6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCO/N=C(/C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(CP(=O)(O)O)n1
• InChI: InChI=1S/C24H23N6O8PS4/c1-3-38-27-18(20-26-17(43-28-20)9-39(35,36)37)15(31)8-13-21(32)30-19(23(33)34)16(11-40-22(13)30)42-24-25-14(10-41-24)12-4-6-29(2)7-5-12/h4-7,10,13,22H,3,8-9,11H2,1-2H3,(H2-,33,34,35,36,37)/p+1/b27-18-/t13-,22-/m1/s1
• InChIKey: VZHZRDVRQDXZBP-VOCQSKEWSA-O
• XLogP: 2.48
• TPSA: 196.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.73
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 123337367) is (6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCO/N=C(/C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(CP(=O)(O)O)n1.

What is the InChIKey of (6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VZHZRDVRQDXZBP-VOCQSKEWSA-O. The full InChI is InChI=1S/C24H23N6O8PS4/c1-3-38-27-18(20-26-17(43-28-20)9-39(35,36)37)15(31)8-13-21(32)30-19(23(33)34)16(11-40-22(13)30)42-24-25-14(10-41-24)12-4-6-29(2)7-5-12/h4-7,10,13,22H,3,8-9,11H2,1-2H3,(H2-,33,34,35,36,37)/p+1/b27-18-/t13-,22-/m1/s1.

What are the key properties of (6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 683.73 g/mol, XLogP of 2.48, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3E)-3-ethoxyimino-2-oxo-3-[5-(phosphonomethyl)-1,2,4-thiadiazol-3-yl]propyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 123337367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).