5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid

C27H20ClN7O2S — CID 6841155

About 5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid

5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid (PubChem CID 6841155) has the molecular formula C27H20ClN7O2S and a molecular weight of 542.02 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 6841155
• Molecular Formula: C27H20ClN7O2S
• Molecular Weight: 542.02 g/mol
• Exact Mass: 541.11
• IUPAC Name: 5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid
• SMILES: N/C(=N\c1ccc(-c2ccccc2)nn1)Nc1ccccc1Nc1nc(C(=O)O)c(-c2ccccc2Cl)s1
• InChI: InChI=1S/C27H20ClN7O2S/c28-18-11-5-4-10-17(18)24-23(25(36)37)33-27(38-24)31-21-13-7-6-12-20(21)30-26(29)32-22-15-14-19(34-35-22)16-8-2-1-3-9-16/h1-15H,(H,31,33)(H,36,37)(H3,29,30,32,35)
• InChIKey: VCJYTWJGDGAJBR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 138.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.02
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid (CID 6841155) is 5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid is N/C(=N\c1ccc(-c2ccccc2)nn1)Nc1ccccc1Nc1nc(C(=O)O)c(-c2ccccc2Cl)s1.

What is the InChIKey of 5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid?

The InChIKey is VCJYTWJGDGAJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN7O2S/c28-18-11-5-4-10-17(18)24-23(25(36)37)33-27(38-24)31-21-13-7-6-12-20(21)30-26(29)32-22-15-14-19(34-35-22)16-8-2-1-3-9-16/h1-15H,(H,31,33)(H,36,37)(H3,29,30,32,35).

What are the key properties of 5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid?

5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 542.02 g/mol, XLogP of 6.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 6841155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).