(6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H26N7O6S2+ — CID 15575379

About (6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 15575379) has the molecular formula C24H26N7O6S2+ and a molecular weight of 572.65 g/mol. Its IUPAC name is (6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 15575379
• Molecular Formula: C24H26N7O6S2+
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.14
• IUPAC Name: (6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OC4CCCC4)c4nsc(N)n4)[C@H]3SC2)cc1
• InChI: InChI=1S/C24H25N7O6S2/c1-12(32)13-6-8-30(9-7-13)10-14-11-38-22-17(21(34)31(22)18(14)23(35)36)26-20(33)16(19-27-24(25)39-29-19)28-37-15-4-2-3-5-15/h6-9,15,17,22H,2-5,10-11H2,1H3,(H3-,25,26,27,29,33,35,36)/p+1/b28-16-/t17?,22-/m1/s1
• InChIKey: XUSPYJMHOFSKRR-UECCMWQASA-O
• XLogP: 0.71
• TPSA: 181.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 15575379) is (6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OC4CCCC4)c4nsc(N)n4)[C@H]3SC2)cc1.

What is the InChIKey of (6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XUSPYJMHOFSKRR-UECCMWQASA-O. The full InChI is InChI=1S/C24H25N7O6S2/c1-12(32)13-6-8-30(9-7-13)10-14-11-38-22-17(21(34)31(22)18(14)23(35)36)26-20(33)16(19-27-24(25)39-29-19)28-37-15-4-2-3-5-15/h6-9,15,17,22H,2-5,10-11H2,1H3,(H3-,25,26,27,29,33,35,36)/p+1/b28-16-/t17?,22-/m1/s1.

What are the key properties of (6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 572.65 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(4-acetylpyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 15575379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).