2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid

C20H17N3O5S — CID 23654207

IUPAC2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc2ncn(-c3nc(-c4cccc(CO)c4)c(C(=O)O)s3)c2cc1OC
InChIInChI=1S/C20H17N3O5S/c1-27-15-7-13-14(8-16(15)28-2)23(10-21-13)20-22-17(18(29-20)19(25)26)12-5-3-4-11(6-12)9-24/h3-8,10,24H,9H2,1-2H3,(H,25,26)
InChIKeyUSLRCDHOSVKZLZ-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.36
Rot. Bonds6

About 2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid

2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 23654207) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID23654207
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc2ncn(-c3nc(-c4cccc(CO)c4)c(C(=O)O)s3)c2cc1OC
InChIInChI=1S/C20H17N3O5S/c1-27-15-7-13-14(8-16(15)28-2)23(10-21-13)20-22-17(18(29-20)19(25)26)12-5-3-4-11(6-12)9-24/h3-8,10,24H,9H2,1-2H3,(H,25,26)
InChIKeyUSLRCDHOSVKZLZ-UHFFFAOYSA-N
XLogP3.36
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 23653913
4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
CID 23654019
4-(2-chloro-4-pyridinyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
CID 23654382
2-(5,6-dimethoxybenzimidazol-1-yl)-4-(2-hydroxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 23654018
4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
CID 23653821
2-(5-hydroxy-6-methylbenzimidazol-1-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 58957315
2-[5-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid;2-[6-(2-methoxyethoxy)benzimidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 161416716
2-(6-chlorobenzimidazol-1-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 23653735
[4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol
CID 71024111
4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67445163
3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 11743086
4-(3-chlorophenyl)-2-[6-(piperidin-1-ylmethyl)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide
CID 46834903

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid (CID 23654207) is 2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid is COc1cc2ncn(-c3nc(-c4cccc(CO)c4)c(C(=O)O)s3)c2cc1OC.
What is the InChIKey of 2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is USLRCDHOSVKZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-27-15-7-13-14(8-16(15)28-2)23(10-21-13)20-22-17(18(29-20)19(25)26)12-5-3-4-11(6-12)9-24/h3-8,10,24H,9H2,1-2H3,(H,25,26).
What are the key properties of 2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 411.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 23654207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).