(6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H17F3N6O10S2 — CID 88747038

About (6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88747038) has the molecular formula C23H17F3N6O10S2 and a molecular weight of 658.55 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88747038
• Molecular Formula: C23H17F3N6O10S2
• Molecular Weight: 658.55 g/mol
• Exact Mass: 658.04
• IUPAC Name: (6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccc([N+](=O)[O-])cc3)CS[C@H]12)c1csc(NC(=O)C(F)(F)F)n1
• InChI: InChI=1S/C23H17F3N6O10S2/c1-41-30-13(12-8-44-22(27-12)29-21(38)23(24,25)26)16(33)28-14-17(34)31-15(19(35)36)10(7-43-18(14)31)6-42-20(37)9-2-4-11(5-3-9)32(39)40/h2-5,8,14,18H,6-7H2,1H3,(H,28,33)(H,35,36)(H,27,29,38)/b30-13+/t14?,18-/m1/s1
• InChIKey: PCYDLMRTKQQKLM-DMPYGIBTSA-N
• XLogP: 1.50
• TPSA: 219.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.55
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88747038) is (6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccc([N+](=O)[O-])cc3)CS[C@H]12)c1csc(NC(=O)C(F)(F)F)n1.

What is the InChIKey of (6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PCYDLMRTKQQKLM-DMPYGIBTSA-N. The full InChI is InChI=1S/C23H17F3N6O10S2/c1-41-30-13(12-8-44-22(27-12)29-21(38)23(24,25)26)16(33)28-14-17(34)31-15(19(35)36)10(7-43-18(14)31)6-42-20(37)9-2-4-11(5-3-9)32(39)40/h2-5,8,14,18H,6-7H2,1H3,(H,28,33)(H,35,36)(H,27,29,38)/b30-13+/t14?,18-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 658.55 g/mol, XLogP of 1.50, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88747038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).