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

C12H8N4S — CID 116886203

IUPAC2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(-c2ccc3nc[nH]c3c2)sc1C#N
InChIInChI=1S/C12H8N4S/c1-7-11(5-13)17-12(16-7)8-2-3-9-10(4-8)15-6-14-9/h2-4,6H,1H3,(H,14,15)
InChIKeyLDWOWVQXWFDWNC-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.87
Rot. Bonds1

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

2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile (PubChem CID 116886203) has the molecular formula C12H8N4S and a molecular weight of 240.29 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile
PubChem CID116886203
Molecular FormulaC12H8N4S
Molecular Weight240.29 g/mol
Exact Mass240.05
IUPAC Name2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(-c2ccc3nc[nH]c3c2)sc1C#N
InChIInChI=1S/C12H8N4S/c1-7-11(5-13)17-12(16-7)8-2-3-9-10(4-8)15-6-14-9/h2-4,6H,1H3,(H,14,15)
InChIKeyLDWOWVQXWFDWNC-UHFFFAOYSA-N
XLogP2.87
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82500263
2-(3H-benzimidazol-5-yl)-5-bromo-1,3-thiazol-4-amine
CID 116864352
2-(3H-benzimidazol-5-yl)-1,3-thiazol-4-ol
CID 116889823
6-[4-(5-methylthiophen-3-yl)phenyl]-1H-benzimidazole
CID 175227051
4-(3H-benzimidazol-5-yl)-5-methyl-1,3-thiazole-2-carbaldehyde
CID 116867298
2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole
CID 123750067
6-(2-chloro-6-methylpyrimidin-4-yl)-1H-benzimidazole
CID 116897384
2-(3H-benzimidazol-5-yl)-5-(1,3-benzothiazol-2-yl)-1,3-benzoxazole
CID 129206911
2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid
CID 82497800
4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione
CID 116894712
1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108885997
2-[2-(3H-benzimidazol-5-yl)-1,3-thiazol-4-yl]ethanamine
CID 82385621

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile (CID 116886203) is 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile is Cc1nc(-c2ccc3nc[nH]c3c2)sc1C#N.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile?
The InChIKey is LDWOWVQXWFDWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4S/c1-7-11(5-13)17-12(16-7)8-2-3-9-10(4-8)15-6-14-9/h2-4,6H,1H3,(H,14,15).
What are the key properties of 2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile?
2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile has a molecular weight of 240.29 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 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-carbonitrile is sourced from PubChem (CID 116886203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).