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

C11H7N3O2S — CID 82497800

IUPAC2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C11H7N3O2S/c15-11(16)9-4-17-10(14-9)6-1-2-7-8(3-6)13-5-12-7/h1-5H,(H,12,13)(H,15,16)
InChIKeyZPFDTFPKYVBCTG-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.38
Rot. Bonds2

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

2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 82497800) has the molecular formula C11H7N3O2S and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID82497800
Molecular FormulaC11H7N3O2S
Molecular Weight245.26 g/mol
Exact Mass245.03
IUPAC Name2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C11H7N3O2S/c15-11(16)9-4-17-10(14-9)6-1-2-7-8(3-6)13-5-12-7/h1-5H,(H,12,13)(H,15,16)
InChIKeyZPFDTFPKYVBCTG-UHFFFAOYSA-N
XLogP2.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3H-benzimidazol-5-yl)-1,3-thiazol-4-ol
CID 116889823
2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82500263
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-(3-hydroxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140162
4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole
CID 116970345
2-(3H-benzimidazol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 82373683
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
4-(3H-benzimidazol-5-yl)-3H-1,3-thiazol-2-one
CID 116966111
2-thieno[3,2-b]pyridin-6-yl-1,3-thiazole-4-carboxylic acid
CID 81147215
2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 87450920
2-(5-carboxy-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 83308160
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid (CID 82497800) is 2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2ccc3nc[nH]c3c2)n1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZPFDTFPKYVBCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2S/c15-11(16)9-4-17-10(14-9)6-1-2-7-8(3-6)13-5-12-7/h1-5H,(H,12,13)(H,15,16).
What are the key properties of 2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid?
2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 245.26 g/mol, XLogP of 2.38, 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)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82497800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).