7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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

C27H25N10O6S2+ — CID 74046847

About 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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 74046847) has the molecular formula C27H25N10O6S2+ and a molecular weight of 649.70 g/mol. Its IUPAC name is 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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: 74046847
• Molecular Formula: C27H25N10O6S2+
• Molecular Weight: 649.70 g/mol
• Exact Mass: 649.14
• IUPAC Name: 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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: C=Cc1c(-c2cc[n+](CC3=C(C(=O)O)N4C(=O)C(NC(=O)C(=NOCC)c5nsc(N)n5)C4SC3)cc2)c[nH]c1C(=O)NC#N
• InChI: InChI=1S/C27H24N10O6S2/c1-3-15-16(9-30-17(15)22(38)31-12-28)13-5-7-36(8-6-13)10-14-11-44-25-19(24(40)37(25)20(14)26(41)42)32-23(39)18(34-43-4-2)21-33-27(29)45-35-21/h3,5-9,19,25H,1,4,10-11H2,2H3,(H5,29,31,32,33,35,38,39,41,42)/p+1
• InChIKey: PTBWHPVQNMWEHG-UHFFFAOYSA-O
• XLogP: 0.44
• TPSA: 232.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.70
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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 74046847) is 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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 C=Cc1c(-c2cc[n+](CC3=C(C(=O)O)N4C(=O)C(NC(=O)C(=NOCC)c5nsc(N)n5)C4SC3)cc2)c[nH]c1C(=O)NC#N.

What is the InChIKey of 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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 PTBWHPVQNMWEHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24N10O6S2/c1-3-15-16(9-30-17(15)22(38)31-12-28)13-5-7-36(8-6-13)10-14-11-44-25-19(24(40)37(25)20(14)26(41)42)32-23(39)18(34-43-4-2)21-33-27(29)45-35-21/h3,5-9,19,25H,1,4,10-11H2,2H3,(H5,29,31,32,33,35,38,39,41,42)/p+1.

What are the key properties of 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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 649.70 g/mol, XLogP of 0.44, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-(cyanocarbamoyl)-4-ethenyl-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 74046847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).