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

C14H11ClN4OS — CID 106382655

IUPAC2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1Cc1csc(=O)[nH]1
InChIInChI=1S/C14H11ClN4OS/c1-8(15)13-18-12-9(5-16)3-2-4-11(12)19(13)6-10-7-21-14(20)17-10/h2-4,7-8H,6H2,1H3,(H,17,20)
InChIKeySVYQFKNAOLBTKI-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.01
Rot. Bonds3

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

2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile (PubChem CID 106382655) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile
PubChem CID106382655
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC Name2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1Cc1csc(=O)[nH]1
InChIInChI=1S/C14H11ClN4OS/c1-8(15)13-18-12-9(5-16)3-2-4-11(12)19(13)6-10-7-21-14(20)17-10/h2-4,7-8H,6H2,1H3,(H,17,20)
InChIKeySVYQFKNAOLBTKI-UHFFFAOYSA-N
XLogP3.01
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.01
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-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719835
4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382579
3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278756
2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719167
2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
CID 104719632
2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
CID 113472924
4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382638
2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile
CID 104719566
2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide
CID 104719592
2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719293
2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile
CID 104719697
2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile
CID 106259225

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile (CID 106382655) is 2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile is CC(Cl)c1nc2c(C#N)cccc2n1Cc1csc(=O)[nH]1.
What is the InChIKey of 2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile?
The InChIKey is SVYQFKNAOLBTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c1-8(15)13-18-12-9(5-16)3-2-4-11(12)19(13)6-10-7-21-14(20)17-10/h2-4,7-8H,6H2,1H3,(H,17,20).
What are the key properties of 2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile?
2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile has a molecular weight of 318.79 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 106382655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).