2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile

C14H11ClN4OS — CID 106382656

IUPAC2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCCl)n(Cc3csc(=O)[nH]3)c2c1
InChIInChI=1S/C14H11ClN4OS/c15-4-3-13-18-11-2-1-9(6-16)5-12(11)19(13)7-10-8-21-14(20)17-10/h1-2,5,8H,3-4,7H2,(H,17,20)
InChIKeyUCUQNLUJPOZZPK-UHFFFAOYSA-N
MW318.79 g/mol
LogP2.49
Rot. Bonds4

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

2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile (PubChem CID 106382656) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile
PubChem CID106382656
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC Name2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCCl)n(Cc3csc(=O)[nH]3)c2c1
InChIInChI=1S/C14H11ClN4OS/c15-4-3-13-18-11-2-1-9(6-16)5-12(11)19(13)7-10-8-21-14(20)17-10/h1-2,5,8H,3-4,7H2,(H,17,20)
InChIKeyUCUQNLUJPOZZPK-UHFFFAOYSA-N
XLogP2.49
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 52.49
H-Bond Donors ≤ 51
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
4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382624
4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382638
2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715732
4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382634
2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile
CID 104715235
5-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]pentanamide
CID 106240486
2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715900
4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382671
2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104715292
2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile
CID 114943412

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile (CID 106382656) is 2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile is N#Cc1ccc2nc(CCCl)n(Cc3csc(=O)[nH]3)c2c1.
What is the InChIKey of 2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile?
The InChIKey is UCUQNLUJPOZZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c15-4-3-13-18-11-2-1-9(6-16)5-12(11)19(13)7-10-8-21-14(20)17-10/h1-2,5,8H,3-4,7H2,(H,17,20).
What are the key properties of 2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile?
2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile has a molecular weight of 318.79 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 106382656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).