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

C24H24FN7O6S — CID 174569178

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

4-[3-[(S)-(4-carbamimidoylanilino)-[4-fluoro-3-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 174569178) has the molecular formula C24H24FN7O6S and a molecular weight of 557.56 g/mol. Its IUPAC name is 4-[3-[(S)-(4-carbamimidoylanilino)-[4-fluoro-3-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[(S)-(4-carbamimidoylanilino)-[4-fluoro-3-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 174569178
• Molecular Formula: C24H24FN7O6S
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.15
• IUPAC Name: 4-[3-[(S)-(4-carbamimidoylanilino)-[4-fluoro-3-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid
• SMILES: [H]/N=C(\N)c1ccc(N[C@H](c2nn(-c3ncsc3C(=O)O)c(=O)[nH]2)c2ccc(F)c(OCCCO)c2OC)cc1
• InChI: InChI=1S/C24H24FN7O6S/c1-37-17-14(7-8-15(25)18(17)38-10-2-9-33)16(29-13-5-3-12(4-6-13)20(26)27)21-30-24(36)32(31-21)22-19(23(34)35)39-11-28-22/h3-8,11,16,29,33H,2,9-10H2,1H3,(H3,26,27)(H,34,35)(H,30,31,36)/t16-/m0/s1
• InChIKey: SXTDKSKPXGVBFR-INIZCTEOSA-N
• XLogP: 2.11
• TPSA: 201.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(S)-(4-carbamimidoylanilino)-[4-fluoro-3-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 4-[3-[(S)-(4-carbamimidoylanilino)-[4-fluoro-3-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid (CID 174569178) is 4-[3-[(S)-(4-carbamimidoylanilino)-[4-fluoro-3-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid.

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

The canonical SMILES for 4-[3-[(S)-(4-carbamimidoylanilino)-[4-fluoro-3-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid is [H]/N=C(\N)c1ccc(N[C@H](c2nn(-c3ncsc3C(=O)O)c(=O)[nH]2)c2ccc(F)c(OCCCO)c2OC)cc1.

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

The InChIKey is SXTDKSKPXGVBFR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24FN7O6S/c1-37-17-14(7-8-15(25)18(17)38-10-2-9-33)16(29-13-5-3-12(4-6-13)20(26)27)21-30-24(36)32(31-21)22-19(23(34)35)39-11-28-22/h3-8,11,16,29,33H,2,9-10H2,1H3,(H3,26,27)(H,34,35)(H,30,31,36)/t16-/m0/s1.

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

4-[3-[(S)-(4-carbamimidoylanilino)-[4-fluoro-3-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 557.56 g/mol, XLogP of 2.11, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(S)-(4-carbamimidoylanilino)-[4-fluoro-3-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 174569178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).