2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile

C15H13ClN4S — CID 104715732

IUPAC2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCCl)n(CCc3nccs3)c2c1
InChIInChI=1S/C15H13ClN4S/c16-5-3-14-19-12-2-1-11(10-17)9-13(12)20(14)7-4-15-18-6-8-21-15/h1-2,6,8-9H,3-5,7H2
InChIKeyXEPIOFGZZAIVAE-UHFFFAOYSA-N
MW316.82 g/mol
LogP3.39
Rot. Bonds5

About 2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile

2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile (PubChem CID 104715732) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile
PubChem CID104715732
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCCl)n(CCc3nccs3)c2c1
InChIInChI=1S/C15H13ClN4S/c16-5-3-14-19-12-2-1-11(10-17)9-13(12)20(14)7-4-15-18-6-8-21-15/h1-2,6,8-9H,3-5,7H2
InChIKeyXEPIOFGZZAIVAE-UHFFFAOYSA-N
XLogP3.39
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267
2-(2-chloroethyl)-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carbonitrile
CID 104715890
2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile
CID 104715235
2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole
CID 63240109
5-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]pentanamide
CID 106240486
2-amino-3-(1,3-thiazol-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104714921
2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715767
2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile
CID 114943412
2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715900
2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile
CID 106382656
2-[2-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-4-methyl-1,3-thiazole
CID 65346520
2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile
CID 104715345

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile (CID 104715732) is 2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile is N#Cc1ccc2nc(CCCl)n(CCc3nccs3)c2c1.
What is the InChIKey of 2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile?
The InChIKey is XEPIOFGZZAIVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4S/c16-5-3-14-19-12-2-1-11(10-17)9-13(12)20(14)7-4-15-18-6-8-21-15/h1-2,6,8-9H,3-5,7H2.
What are the key properties of 2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile?
2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile has a molecular weight of 316.82 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).