2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid

C20H17N3O5S — CID 23653913

IUPAC2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1cccc(-c2nc(-n3cnc4cc(OC)c(OC)cc43)sc2C(=O)O)c1
InChIInChI=1S/C20H17N3O5S/c1-26-12-6-4-5-11(7-12)17-18(19(24)25)29-20(22-17)23-10-21-13-8-15(27-2)16(28-3)9-14(13)23/h4-10H,1-3H3,(H,24,25)
InChIKeyHLVGWBJEVPPBKB-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.87
Rot. Bonds6

About 2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid

2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 23653913) 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-methoxyphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID23653913
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1cccc(-c2nc(-n3cnc4cc(OC)c(OC)cc43)sc2C(=O)O)c1
InChIInChI=1S/C20H17N3O5S/c1-26-12-6-4-5-11(7-12)17-18(19(24)25)29-20(22-17)23-10-21-13-8-15(27-2)16(28-3)9-14(13)23/h4-10H,1-3H3,(H,24,25)
InChIKeyHLVGWBJEVPPBKB-UHFFFAOYSA-N
XLogP3.87
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
CID 23654019
2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 23654207
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-acetamido-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82226564
4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67445163
[4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol
CID 71024111
4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82129354
5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid
CID 57431381

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid (CID 23653913) is 2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid is COc1cccc(-c2nc(-n3cnc4cc(OC)c(OC)cc43)sc2C(=O)O)c1.
What is the InChIKey of 2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HLVGWBJEVPPBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-26-12-6-4-5-11(7-12)17-18(19(24)25)29-20(22-17)23-10-21-13-8-15(27-2)16(28-3)9-14(13)23/h4-10H,1-3H3,(H,24,25).
What are the key properties of 2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 411.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 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-methoxyphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 23653913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).