7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H22FN10O6S2+ — CID 23390227

About 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 23390227) has the molecular formula C25H22FN10O6S2+ and a molecular weight of 641.65 g/mol. Its IUPAC name is 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]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: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 23390227
• Molecular Formula: C25H22FN10O6S2+
• Molecular Weight: 641.65 g/mol
• Exact Mass: 641.11
• IUPAC Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N#CNC(=O)c1cc(-c2cc[n+](CC3=C(C(=O)O)N4C(=O)C(NC(=O)/C(=N/OCCF)c5nsc(N)n5)C4SC3)cc2)c[nH]1
• InChI: InChI=1S/C25H21FN10O6S2/c26-3-6-42-33-16(19-32-25(28)44-34-19)21(38)31-17-22(39)36-18(24(40)41)14(10-43-23(17)36)9-35-4-1-12(2-5-35)13-7-15(29-8-13)20(37)30-11-27/h1-2,4-5,7-8,17,23H,3,6,9-10H2,(H5,28,30,31,32,34,37,38,40,41)/p+1/b33-16+
• InChIKey: FFWAMPOOMDQVMY-MHDJOFBISA-O
• XLogP: -0.26
• TPSA: 232.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]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 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 23390227) is 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]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 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]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 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N#CNC(=O)c1cc(-c2cc[n+](CC3=C(C(=O)O)N4C(=O)C(NC(=O)/C(=N/OCCF)c5nsc(N)n5)C4SC3)cc2)c[nH]1.

What is the InChIKey of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FFWAMPOOMDQVMY-MHDJOFBISA-O. The full InChI is InChI=1S/C25H21FN10O6S2/c26-3-6-42-33-16(19-32-25(28)44-34-19)21(38)31-17-22(39)36-18(24(40)41)14(10-43-23(17)36)9-35-4-1-12(2-5-35)13-7-15(29-8-13)20(37)30-11-27/h1-2,4-5,7-8,17,23H,3,6,9-10H2,(H5,28,30,31,32,34,37,38,40,41)/p+1/b33-16+.

What are the key properties of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]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 641.65 g/mol, XLogP of -0.26, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-1H-pyrrol-3-yl]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 23390227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).