N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride

C43H41ClN10O5S3 — CID 158737813

About N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride

N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride (PubChem CID 158737813) has the molecular formula C43H41ClN10O5S3 and a molecular weight of 909.52 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride
• PubChem CID: 158737813
• Molecular Formula: C43H41ClN10O5S3
• Molecular Weight: 909.52 g/mol
• Exact Mass: 908.21
• IUPAC Name: N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride
• SMILES: C.CCc1ccc2c(c1)nc(NC(=O)c1ccns1)n2-c1cccc(C)c1.Cl.Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CO)ccc32)c1.O=C(O)c1ccns1
• InChI: InChI=1S/C20H18N4OS.C18H15N5O2S.C4H3NO2S.CH4.ClH/c1-3-14-7-8-17-16(12-14)22-20(23-19(25)18-9-10-21-26-18)24(17)15-6-4-5-13(2)11-15;19-12-2-1-3-13(9-12)23-15-5-4-11(10-24)8-14(15)21-18(23)22-17(25)16-6-7-20-26-16;6-4(7)3-1-2-5-8-3;;/h4-12H,3H2,1-2H3,(H,22,23,25);1-9,24H,10,19H2,(H,21,22,25);1-2H,(H,6,7);1H4;1H
• InChIKey: RQRCVEQWQZIQJP-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 216.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.52
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride?

The IUPAC name of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride (CID 158737813) is N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride.

What is the SMILES notation for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride?

The canonical SMILES for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride is C.CCc1ccc2c(c1)nc(NC(=O)c1ccns1)n2-c1cccc(C)c1.Cl.Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CO)ccc32)c1.O=C(O)c1ccns1.

What is the InChIKey of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride?

The InChIKey is RQRCVEQWQZIQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS.C18H15N5O2S.C4H3NO2S.CH4.ClH/c1-3-14-7-8-17-16(12-14)22-20(23-19(25)18-9-10-21-26-18)24(17)15-6-4-5-13(2)11-15;19-12-2-1-3-13(9-12)23-15-5-4-11(10-24)8-14(15)21-18(23)22-17(25)16-6-7-20-26-16;6-4(7)3-1-2-5-8-3;;/h4-12H,3H2,1-2H3,(H,22,23,25);1-9,24H,10,19H2,(H,21,22,25);1-2H,(H,6,7);1H4;1H.

What are the key properties of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride?

N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride has a molecular weight of 909.52 g/mol, XLogP of 9.31, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;1,2-thiazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 158737813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).