4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid

C25H21F4N7O8S — CID 136638267

About 4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid

4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid (PubChem CID 136638267) has the molecular formula C25H21F4N7O8S and a molecular weight of 655.54 g/mol. Its IUPAC name is 4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid
• PubChem CID: 136638267
• Molecular Formula: C25H21F4N7O8S
• Molecular Weight: 655.54 g/mol
• Exact Mass: 655.11
• IUPAC Name: 4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(c2nn(-c3nc(OC(=O)C(F)(F)F)sc3C(=O)O)c(=O)[nH]2)c2cc(OC)cc(OCCO)c2F)cc1
• InChI: InChI=1S/C25H21F4N7O8S/c1-42-12-8-13(15(26)14(9-12)43-7-6-37)16(32-11-4-2-10(3-5-11)18(30)31)19-33-23(41)36(35-19)20-17(21(38)39)45-24(34-20)44-22(40)25(27,28)29/h2-5,8-9,16,32,37H,6-7H2,1H3,(H3,30,31)(H,38,39)(H,33,35,41)
• InChIKey: UQSYCUOWAFIRPO-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 227.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.54
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid (CID 136638267) is 4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid is [H]/N=C(\N)c1ccc(NC(c2nn(-c3nc(OC(=O)C(F)(F)F)sc3C(=O)O)c(=O)[nH]2)c2cc(OC)cc(OCCO)c2F)cc1.

What is the InChIKey of 4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid?

The InChIKey is UQSYCUOWAFIRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N7O8S/c1-42-12-8-13(15(26)14(9-12)43-7-6-37)16(32-11-4-2-10(3-5-11)18(30)31)19-33-23(41)36(35-19)20-17(21(38)39)45-24(34-20)44-22(40)25(27,28)29/h2-5,8-9,16,32,37H,6-7H2,1H3,(H3,30,31)(H,38,39)(H,33,35,41).

What are the key properties of 4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid?

4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid has a molecular weight of 655.54 g/mol, XLogP of 2.19, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroacetyl)oxy-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 136638267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).