2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile

C12H8N4S — CID 79004870

IUPAC2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile
SMILESCc1nc(-c2nc3ccc(C#N)cc3[nH]2)cs1
InChIInChI=1S/C12H8N4S/c1-7-14-11(6-17-7)12-15-9-3-2-8(5-13)4-10(9)16-12/h2-4,6H,1H3,(H,15,16)
InChIKeyTXZNUNUNKZXWKP-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.87
Rot. Bonds1

About 2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile

2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile (PubChem CID 79004870) has the molecular formula C12H8N4S and a molecular weight of 240.29 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile
PubChem CID79004870
Molecular FormulaC12H8N4S
Molecular Weight240.29 g/mol
Exact Mass240.05
IUPAC Name2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile
SMILESCc1nc(-c2nc3ccc(C#N)cc3[nH]2)cs1
InChIInChI=1S/C12H8N4S/c1-7-14-11(6-17-7)12-15-9-3-2-8(5-13)4-10(9)16-12/h2-4,6H,1H3,(H,15,16)
InChIKeyTXZNUNUNKZXWKP-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

4-(6-fluoro-1H-benzimidazol-2-yl)-2-methyl-1,3-thiazole
CID 65198564
2-(4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 10489821
4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-methyl-1,3-thiazole
CID 82004287
2-[6-(4-cyanophenyl)-2-pyridinyl]-3H-benzimidazole-5-carbonitrile
CID 69437638
2-quinolin-2-yl-3H-benzimidazole-5-carbonitrile
CID 79004134
2-quinoxalin-2-yl-3H-benzimidazole-5-carbonitrile
CID 107356609
2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 81488542
2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
2-(2,4,6-trifluorophenyl)-3H-benzimidazole-5-carbonitrile
CID 79004638
2-(4-ethyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carbonitrile
CID 143872837
2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile
CID 46992207
2-(2-bromo-5-fluorophenyl)-3H-benzimidazole-5-carbonitrile
CID 79004192

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile (CID 79004870) is 2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile is Cc1nc(-c2nc3ccc(C#N)cc3[nH]2)cs1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile?
The InChIKey is TXZNUNUNKZXWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4S/c1-7-14-11(6-17-7)12-15-9-3-2-8(5-13)4-10(9)16-12/h2-4,6H,1H3,(H,15,16).
What are the key properties of 2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile?
2-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-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-(2-methyl-1,3-thiazol-4-yl)-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 79004870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).