2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid

C17H19N3O2S — CID 39157836

IUPAC2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCc1nc2cc(C)c(C)cc2n1Cc1nc(C(=O)O)cs1
InChIInChI=1S/C17H19N3O2S/c1-4-5-15-18-12-6-10(2)11(3)7-14(12)20(15)8-16-19-13(9-23-16)17(21)22/h6-7,9H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyDBUBGGXVELEYAE-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.81
Rot. Bonds5

About 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid

2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 39157836) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID39157836
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCc1nc2cc(C)c(C)cc2n1Cc1nc(C(=O)O)cs1
InChIInChI=1S/C17H19N3O2S/c1-4-5-15-18-12-6-10(2)11(3)7-14(12)20(15)8-16-19-13(9-23-16)17(21)22/h6-7,9H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyDBUBGGXVELEYAE-UHFFFAOYSA-N
XLogP3.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39148045
2-(5,6-dimethyl-2-propylbenzimidazol-1-yl)-3-methylbutanoic acid
CID 82150266
2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 39148106
2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 82774350
2-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 107409527
3-(5,6-dimethyl-2-propylbenzimidazol-1-yl)propan-1-amine
CID 82145072
2-[5,6-dimethyl-2-(3-methylbutyl)benzimidazol-1-yl]acetic acid
CID 62336746
2-propyl-1-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63823909
2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39157838
2-(2-ethyl-5,6-dimethylbenzimidazol-1-yl)acetic acid
CID 62336744
2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 82774746
2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 62900341

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (CID 39157836) is 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is CCCc1nc2cc(C)c(C)cc2n1Cc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DBUBGGXVELEYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-4-5-15-18-12-6-10(2)11(3)7-14(12)20(15)8-16-19-13(9-23-16)17(21)22/h6-7,9H,4-5,8H2,1-3H3,(H,21,22).
What are the key properties of 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 329.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39157836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).