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

C15H15N3O2S — CID 115933362

IUPAC2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1Cc1scnc1C
InChIInChI=1S/C15H15N3O2S/c1-3-13-17-11-6-4-5-10(15(19)20)14(11)18(13)7-12-9(2)16-8-21-12/h4-6,8H,3,7H2,1-2H3,(H,19,20)
InChIKeyFJVTVJJELXEZTP-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.11
Rot. Bonds4

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

2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 115933362) 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-5-yl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
PubChem CID115933362
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1Cc1scnc1C
InChIInChI=1S/C15H15N3O2S/c1-3-13-17-11-6-4-5-10(15(19)20)14(11)18(13)7-12-9(2)16-8-21-12/h4-6,8H,3,7H2,1-2H3,(H,19,20)
InChIKeyFJVTVJJELXEZTP-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-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 106897308
2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933365
3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931656
3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115933242
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106279149
2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
CID 115933172
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541484
2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
CID 106162414
3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115932648
2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933454
2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933093
7-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazol-2-amine
CID 112740692

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid (CID 115933362) is 2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid is CCc1nc2cccc(C(=O)O)c2n1Cc1scnc1C.
What is the InChIKey of 2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is FJVTVJJELXEZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-3-13-17-11-6-4-5-10(15(19)20)14(11)18(13)7-12-9(2)16-8-21-12/h4-6,8H,3,7H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid?
2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-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-5-yl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).