2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

C16H17N3O2S — CID 39148106

IUPAC2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Cc1nc2ccccc2n1Cc1nc(C(=O)O)cs1
InChIInChI=1S/C16H17N3O2S/c1-10(2)7-14-17-11-5-3-4-6-13(11)19(14)8-15-18-12(9-22-15)16(20)21/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)
InChIKeyKQFHQORNJUPZSN-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.44
Rot. Bonds5

About 2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 39148106) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID39148106
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Cc1nc2ccccc2n1Cc1nc(C(=O)O)cs1
InChIInChI=1S/C16H17N3O2S/c1-10(2)7-14-17-11-5-3-4-6-13(11)19(14)8-15-18-12(9-22-15)16(20)21/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)
InChIKeyKQFHQORNJUPZSN-UHFFFAOYSA-N
XLogP3.44
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.44
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)methyl]-1,3-thiazole-4-carboxylic acid
CID 39157836
1-(1-benzylbenzimidazol-2-yl)-4-methylpentan-2-amine
CID 175232224
1-butyl-2-(2-methylpropyl)benzimidazole
CID 4004972
1-(2-methylbutyl)-2-(2-methylpropyl)benzimidazole
CID 4626924
1-[(3-chlorophenyl)methyl]-2-(2-methylpropyl)benzimidazole
CID 974585
2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 39148080
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]benzimidazol-2-yl]methanol
CID 110885700
1-(1-ethylbenzimidazol-2-yl)propan-2-ol
CID 79753828
2-(1-ethylbenzimidazol-2-yl)-1-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105114551
N-(2-cyanophenyl)-2-[2-(2-methylpropyl)benzimidazol-1-yl]acetamide
CID 39148117

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 39148106) is 2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is CC(C)Cc1nc2ccccc2n1Cc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KQFHQORNJUPZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10(2)7-14-17-11-5-3-4-6-13(11)19(14)8-15-18-12(9-22-15)16(20)21/h3-6,9-10H,7-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39148106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).