2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile

C14H11ClN4S — CID 104715767

IUPAC2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCl)n(CCc3cscn3)c2c1
InChIInChI=1S/C14H11ClN4S/c15-6-14-18-12-2-1-10(7-16)5-13(12)19(14)4-3-11-8-20-9-17-11/h1-2,5,8-9H,3-4,6H2
InChIKeyUPABBNSJBVANJD-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.35
Rot. Bonds4

About 2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile

2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile (PubChem CID 104715767) has the molecular formula C14H11ClN4S and a molecular weight of 302.79 g/mol. Its IUPAC name is 2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile
PubChem CID104715767
Molecular FormulaC14H11ClN4S
Molecular Weight302.79 g/mol
Exact Mass302.04
IUPAC Name2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCl)n(CCc3cscn3)c2c1
InChIInChI=1S/C14H11ClN4S/c15-6-14-18-12-2-1-10(7-16)5-13(12)19(14)4-3-11-8-20-9-17-11/h1-2,5,8-9H,3-4,6H2
InChIKeyUPABBNSJBVANJD-UHFFFAOYSA-N
XLogP3.35
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.35
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

4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 63825170
2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715732
6-chloro-1-[2-(1,3-thiazol-4-yl)ethyl]benzimidazol-2-amine
CID 113316213
N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide
CID 104715458
2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104715292
2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile
CID 104715235
2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267
2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile
CID 113444574
2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 106004953
2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715486
2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile
CID 107297311
5-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]pentanamide
CID 106240486

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile (CID 104715767) is 2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile is N#Cc1ccc2nc(CCl)n(CCc3cscn3)c2c1.
What is the InChIKey of 2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile?
The InChIKey is UPABBNSJBVANJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S/c15-6-14-18-12-2-1-10(7-16)5-13(12)19(14)4-3-11-8-20-9-17-11/h1-2,5,8-9H,3-4,6H2.
What are the key properties of 2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile?
2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile has a molecular weight of 302.79 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).