2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C12H9N3O2S — CID 82500263

IUPAC2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3nc[nH]c3c2)sc1C(=O)O
InChIInChI=1S/C12H9N3O2S/c1-6-10(12(16)17)18-11(15-6)7-2-3-8-9(4-7)14-5-13-8/h2-5H,1H3,(H,13,14)(H,16,17)
InChIKeyBDCQROSCWDGNCB-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.69
Rot. Bonds2

About 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82500263) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID82500263
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3nc[nH]c3c2)sc1C(=O)O
InChIInChI=1S/C12H9N3O2S/c1-6-10(12(16)17)18-11(15-6)7-2-3-8-9(4-7)14-5-13-8/h2-5H,1H3,(H,13,14)(H,16,17)
InChIKeyBDCQROSCWDGNCB-UHFFFAOYSA-N
XLogP2.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile
CID 116886203
2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid
CID 82497800
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
2-(3H-benzimidazol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 82373683
2-(3-amino-4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 82545832
2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58326660
2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965147
4-methyl-2-(3-methyl-4-propan-2-ylsulfanylphenyl)-1,3-thiazole-5-carboxylic acid
CID 139312258
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine
CID 54588797
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 79018828

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 82500263) is 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3nc[nH]c3c2)sc1C(=O)O.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is BDCQROSCWDGNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-6-10(12(16)17)18-11(15-6)7-2-3-8-9(4-7)14-5-13-8/h2-5H,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82500263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).