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

C23H23N7O6S — CID 135982194

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

4-[3-[(4-carbamimidoylanilino)-[3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 135982194) has the molecular formula C23H23N7O6S and a molecular weight of 525.55 g/mol. Its IUPAC name is 4-[3-[(4-carbamimidoylanilino)-[3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[(4-carbamimidoylanilino)-[3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 135982194
• Molecular Formula: C23H23N7O6S
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.14
• IUPAC Name: 4-[3-[(4-carbamimidoylanilino)-[3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(c2cc(OC)cc(OCCO)c2)c2nn(-c3ncsc3C(=O)O)c(=O)[nH]2)cc1
• InChI: InChI=1S/C23H23N7O6S/c1-35-15-8-13(9-16(10-15)36-7-6-31)17(27-14-4-2-12(3-5-14)19(24)25)20-28-23(34)30(29-20)21-18(22(32)33)37-11-26-21/h2-5,8-11,17,27,31H,6-7H2,1H3,(H3,24,25)(H,32,33)(H,28,29,34)
• InChIKey: ICTSOSNCYPCUOK-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 201.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 4-[3-[(4-carbamimidoylanilino)-[3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid (CID 135982194) is 4-[3-[(4-carbamimidoylanilino)-[3-(2-hydroxyethoxy)-5-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-[(4-carbamimidoylanilino)-[3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 4-[3-[(4-carbamimidoylanilino)-[3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid is [H]/N=C(\N)c1ccc(NC(c2cc(OC)cc(OCCO)c2)c2nn(-c3ncsc3C(=O)O)c(=O)[nH]2)cc1.

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

The InChIKey is ICTSOSNCYPCUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O6S/c1-35-15-8-13(9-16(10-15)36-7-6-31)17(27-14-4-2-12(3-5-14)19(24)25)20-28-23(34)30(29-20)21-18(22(32)33)37-11-26-21/h2-5,8-11,17,27,31H,6-7H2,1H3,(H3,24,25)(H,32,33)(H,28,29,34).

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

4-[3-[(4-carbamimidoylanilino)-[3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 525.55 g/mol, XLogP of 1.58, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-carbamimidoylanilino)-[3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 135982194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).