1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid

C25H22F3N6O6S2+ — CID 131713030

About 1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid

1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (PubChem CID 131713030) has the molecular formula C25H22F3N6O6S2+ and a molecular weight of 623.62 g/mol. Its IUPAC name is 1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
• PubChem CID: 131713030
• Molecular Formula: C25H22F3N6O6S2+
• Molecular Weight: 623.62 g/mol
• Exact Mass: 623.10
• IUPAC Name: 1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
• SMILES: O=C(NC1C(=O)N2C=C(C[n+]3ccc(C(=O)O)cc3)CS[C@H]12)C(=NOC1C=CCC1)c1csc(NC(=O)C(F)(F)F)n1
• InChI: InChI=1S/C25H21F3N6O6S2/c26-25(27,28)23(39)31-24-29-16(12-42-24)17(32-40-15-3-1-2-4-15)19(35)30-18-20(36)34-10-13(11-41-21(18)34)9-33-7-5-14(6-8-33)22(37)38/h1,3,5-8,10,12,15,18,21H,2,4,9,11H2,(H2-,29,30,31,35,37,38,39)/p+1/t15?,18?,21-/m1/s1
• InChIKey: PHWJGNQNTHCMKP-ZYKWQNGHSA-O
• XLogP: 2.05
• TPSA: 154.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.62
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?

The IUPAC name of 1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (CID 131713030) is 1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid.

What is the SMILES notation for 1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?

The canonical SMILES for 1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid is O=C(NC1C(=O)N2C=C(C[n+]3ccc(C(=O)O)cc3)CS[C@H]12)C(=NOC1C=CCC1)c1csc(NC(=O)C(F)(F)F)n1.

What is the InChIKey of 1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?

The InChIKey is PHWJGNQNTHCMKP-ZYKWQNGHSA-O. The full InChI is InChI=1S/C25H21F3N6O6S2/c26-25(27,28)23(39)31-24-29-16(12-42-24)17(32-40-15-3-1-2-4-15)19(35)30-18-20(36)34-10-13(11-41-21(18)34)9-33-7-5-14(6-8-33)22(37)38/h1,3,5-8,10,12,15,18,21H,2,4,9,11H2,(H2-,29,30,31,35,37,38,39)/p+1/t15?,18?,21-/m1/s1.

What are the key properties of 1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?

1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid has a molecular weight of 623.62 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 131713030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).