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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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).