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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;1,2-thiazole-5-carboxylic acid;hydrochloride

C87H72Cl2N20O12S5 — CID 162013284

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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;1,2-thiazole-5-carboxylic acid;hydrochloride (PubChem CID 162013284) has the molecular formula C87H72Cl2N20O12S5 and a molecular weight of 1820.90 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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;1,2-thiazole-5-carboxylic acid;hydrochloride
• PubChem CID: 162013284
• Molecular Formula: C87H72Cl2N20O12S5
• Molecular Weight: 1820.90 g/mol
• Exact Mass: 1818.36
• 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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;1,2-thiazole-5-carboxylic acid;hydrochloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(C=O)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CO)ccc32)c1.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/C21H17N5O3S.C21H15N5O3S.C20H18N4OS.C18H15N5O2S.C4H3NO2S.C3H3ClO.ClH/c2*1-2-19(28)23-14-4-3-5-15(11-14)26-17-7-6-13(12-27)10-16(17)24-21(26)25-20(29)18-8-9-22-30-18;1-3-14-7-8-17-16(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;1-2-3(4)5;/h2-11,27H,1,12H2,(H,23,28)(H,24,25,29);2-12H,1H2,(H,23,28)(H,24,25,29);4-12H,3H2,1-2H3,(H,22,23,25);1-9,24H,10,19H2,(H,21,22,25);1-2H,(H,6,7);2H,1H2;1H
• InChIKey: XPJOQYVAMOVCEY-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 448.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1820.90
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;1,2-thiazole-5-carboxylic acid;hydrochloride (CID 162013284) 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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;1,2-thiazole-5-carboxylic acid;hydrochloride is C=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(C=O)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CO)ccc32)c1.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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;1,2-thiazole-5-carboxylic acid;hydrochloride?

The InChIKey is XPJOQYVAMOVCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S.C21H15N5O3S.C20H18N4OS.C18H15N5O2S.C4H3NO2S.C3H3ClO.ClH/c2*1-2-19(28)23-14-4-3-5-15(11-14)26-17-7-6-13(12-27)10-16(17)24-21(26)25-20(29)18-8-9-22-30-18;1-3-14-7-8-17-16(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;1-2-3(4)5;/h2-11,27H,1,12H2,(H,23,28)(H,24,25,29);2-12H,1H2,(H,23,28)(H,24,25,29);4-12H,3H2,1-2H3,(H,22,23,25);1-9,24H,10,19H2,(H,21,22,25);1-2H,(H,6,7);2H,1H2;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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;1,2-thiazole-5-carboxylic acid;hydrochloride has a molecular weight of 1820.90 g/mol, XLogP of 16.64, 22 rotatable bonds, 10 hydrogen bond donors, and 30 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;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;prop-2-enoyl chloride;1,2-thiazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 162013284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).