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

C16H17N3O2S — CID 39148045

IUPAC2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCc1nc2ccccc2n1Cc1nc(C(=O)O)cs1
InChIInChI=1S/C16H17N3O2S/c1-2-3-8-14-17-11-6-4-5-7-13(11)19(14)9-15-18-12(10-22-15)16(20)21/h4-7,10H,2-3,8-9H2,1H3,(H,20,21)
InChIKeyHLIBXNHNXJPYHL-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.58
Rot. Bonds6

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

2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 39148045) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID39148045
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCc1nc2ccccc2n1Cc1nc(C(=O)O)cs1
InChIInChI=1S/C16H17N3O2S/c1-2-3-8-14-17-11-6-4-5-7-13(11)19(14)9-15-18-12(10-22-15)16(20)21/h4-7,10H,2-3,8-9H2,1H3,(H,20,21)
InChIKeyHLIBXNHNXJPYHL-UHFFFAOYSA-N
XLogP3.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-methylpropyl)benzimidazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 39148106
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39157836
5-[(2-butylbenzimidazol-1-yl)methyl]furan-2-carboxylic acid
CID 82144541
2-[2-[(2-butylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]acetamide
CID 46784668
4-[(2-butylbenzimidazol-1-yl)methyl]aniline
CID 54524981
3-(2-butylbenzimidazol-1-yl)propan-1-ol
CID 82149501
2-heptyl-1-nonylbenzimidazole
CID 139787766
2-nonyl-1-undecylbenzimidazole
CID 139787757
1-ethyl-2-pentylbenzimidazole
CID 3463966
2-decyl-1-pentylbenzimidazole;hydrochloride
CID 71902549
1-benzyl-2-propylbenzimidazole
CID 764560

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (CID 39148045) is 2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is CCCCc1nc2ccccc2n1Cc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HLIBXNHNXJPYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-2-3-8-14-17-11-6-4-5-7-13(11)19(14)9-15-18-12(10-22-15)16(20)21/h4-7,10H,2-3,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39148045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).