2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid

C15H15N3O2S — CID 82774350

IUPAC2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1Cc1nc(C)cs1
InChIInChI=1S/C15H15N3O2S/c1-3-13-17-11-5-4-10(15(19)20)6-12(11)18(13)7-14-16-9(2)8-21-14/h4-6,8H,3,7H2,1-2H3,(H,19,20)
InChIKeyDZDDTRNLPCCFIW-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.11
Rot. Bonds4

About 2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid

2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 82774350) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID82774350
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1Cc1nc(C)cs1
InChIInChI=1S/C15H15N3O2S/c1-3-13-17-11-5-4-10(15(19)20)6-12(11)18(13)7-14-16-9(2)8-21-14/h4-6,8H,3,7H2,1-2H3,(H,19,20)
InChIKeyDZDDTRNLPCCFIW-UHFFFAOYSA-N
XLogP3.11
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 82773669
2-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
CID 82774613
2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
CID 83142351
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 106279134
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
2-ethyl-3-[2-(ethylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 82790766
2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 65346277
2-ethyl-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
CID 82773344
2-ethyl-3-[2-(2-hydroxyethoxy)ethyl]benzimidazole-5-carboxylic acid
CID 82791085
2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid
CID 82790769
2-ethyl-3-phenylbenzimidazole-5-carboxylic acid
CID 80502841
2-ethyl-3-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 82774230

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid (CID 82774350) is 2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid is CCc1nc2ccc(C(=O)O)cc2n1Cc1nc(C)cs1.
What is the InChIKey of 2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is DZDDTRNLPCCFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-3-13-17-11-5-4-10(15(19)20)6-12(11)18(13)7-14-16-9(2)8-21-14/h4-6,8H,3,7H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid?
2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82774350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).