2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

C21H20N4O4S — CID 76739455

About 2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 76739455) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
• PubChem CID: 76739455
• Molecular Formula: C21H20N4O4S
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.12
• IUPAC Name: 2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
• SMILES: Cc1cc(OCC(O)CO)ccc1-c1nc2c(C(=O)Nc3nccs3)cccc2[nH]1
• InChI: InChI=1S/C21H20N4O4S/c1-12-9-14(29-11-13(27)10-26)5-6-15(12)19-23-17-4-2-3-16(18(17)24-19)20(28)25-21-22-7-8-30-21/h2-9,13,26-27H,10-11H2,1H3,(H,23,24)(H,22,25,28)
• InChIKey: HZQSGQUNIPYBRD-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?

The IUPAC name of 2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (CID 76739455) is 2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for 2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?

The canonical SMILES for 2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is Cc1cc(OCC(O)CO)ccc1-c1nc2c(C(=O)Nc3nccs3)cccc2[nH]1.

What is the InChIKey of 2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?

The InChIKey is HZQSGQUNIPYBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-12-9-14(29-11-13(27)10-26)5-6-15(12)19-23-17-4-2-3-16(18(17)24-19)20(28)25-21-22-7-8-30-21/h2-9,13,26-27H,10-11H2,1H3,(H,23,24)(H,22,25,28).

What are the key properties of 2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?

2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 76739455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).