(6R,7R)-7-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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

C24H24N7O5S4+ — CID 172952144

About (6R,7R)-7-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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 172952144) has the molecular formula C24H24N7O5S4+ and a molecular weight of 618.77 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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: 172952144
• Molecular Formula: C24H24N7O5S4+
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.07
• IUPAC Name: (6R,7R)-7-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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(NC)n1
• InChI: InChI=1S/C24H23N7O5S4/c1-4-36-28-17(19-27-23(25-2)40-29-19)15(32)9-13-20(33)31-18(22(34)35)16(11-37-21(13)31)39-24-26-14(10-38-24)12-5-7-30(3)8-6-12/h5-8,10,13,21H,4,9,11H2,1-3H3,(H-,25,27,29,34,35)/p+1/b28-17+/t13-,21-/m1/s1
• InChIKey: NUSFVDKERLPMER-HKKZWRLVSA-O
• XLogP: 2.85
• TPSA: 150.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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 172952144) is (6R,7R)-7-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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(NC)n1.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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 NUSFVDKERLPMER-HKKZWRLVSA-O. The full InChI is InChI=1S/C24H23N7O5S4/c1-4-36-28-17(19-27-23(25-2)40-29-19)15(32)9-13-20(33)31-18(22(34)35)16(11-37-21(13)31)39-24-26-14(10-38-24)12-5-7-30(3)8-6-12/h5-8,10,13,21H,4,9,11H2,1-3H3,(H-,25,27,29,34,35)/p+1/b28-17+/t13-,21-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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 618.77 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-ethoxyimino-3-[5-(methylamino)-1,2,4-thiadiazol-3-yl]-2-oxopropyl]-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 172952144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).