(6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C23H19F4N9O6S3 — CID 173420550

About (6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173420550) has the molecular formula C23H19F4N9O6S3 and a molecular weight of 689.65 g/mol. Its IUPAC name is (6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173420550
• Molecular Formula: C23H19F4N9O6S3
• Molecular Weight: 689.65 g/mol
• Exact Mass: 689.06
• IUPAC Name: (6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: O=C(NC1C(=O)N2CC(CSc3nn[nH]n3)(C(=O)O)CS[C@H]12)C(=NOCc1ccc(F)cc1)c1csc(NC(=O)C(F)(F)F)n1
• InChI: InChI=1S/C23H19F4N9O6S3/c24-11-3-1-10(2-4-11)5-42-33-13(12-6-43-20(28-12)30-18(39)23(25,26)27)15(37)29-14-16(38)36-7-22(19(40)41,8-44-17(14)36)9-45-21-31-34-35-32-21/h1-4,6,14,17H,5,7-9H2,(H,29,37)(H,40,41)(H,28,30,39)(H,31,32,34,35)/t14?,17-,22?/m1/s1
• InChIKey: JJNUAEKZBFIMEU-XKZIZAOGSA-N
• XLogP: 1.48
• TPSA: 204.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.65
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173420550) is (6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(NC1C(=O)N2CC(CSc3nn[nH]n3)(C(=O)O)CS[C@H]12)C(=NOCc1ccc(F)cc1)c1csc(NC(=O)C(F)(F)F)n1.

What is the InChIKey of (6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is JJNUAEKZBFIMEU-XKZIZAOGSA-N. The full InChI is InChI=1S/C23H19F4N9O6S3/c24-11-3-1-10(2-4-11)5-42-33-13(12-6-43-20(28-12)30-18(39)23(25,26)27)15(37)29-14-16(38)36-7-22(19(40)41,8-44-17(14)36)9-45-21-31-34-35-32-21/h1-4,6,14,17H,5,7-9H2,(H,29,37)(H,40,41)(H,28,30,39)(H,31,32,34,35)/t14?,17-,22?/m1/s1.

What are the key properties of (6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 689.65 g/mol, XLogP of 1.48, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-[(4-fluorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173420550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).