4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one

C14H14ClN3OS — CID 106382638

IUPAC4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
SMILESCc1cccc2c1nc(CCCl)n2Cc1csc(=O)[nH]1
InChIInChI=1S/C14H14ClN3OS/c1-9-3-2-4-11-13(9)17-12(5-6-15)18(11)7-10-8-20-14(19)16-10/h2-4,8H,5-7H2,1H3,(H,16,19)
InChIKeyLVEWZKMKNSGCNE-UHFFFAOYSA-N
MW307.81 g/mol
LogP2.92
Rot. Bonds4

About 4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one

4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382638) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is 4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
PubChem CID106382638
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC Name4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
SMILESCc1cccc2c1nc(CCCl)n2Cc1csc(=O)[nH]1
InChIInChI=1S/C14H14ClN3OS/c1-9-3-2-4-11-13(9)17-12(5-6-15)18(11)7-10-8-20-14(19)16-10/h2-4,8H,5-7H2,1H3,(H,16,19)
InChIKeyLVEWZKMKNSGCNE-UHFFFAOYSA-N
XLogP2.92
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chloroethyl)-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-5-carbonitrile
CID 106382656
2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole
CID 114041859
4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382624
5-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]pentanamide
CID 106240467
2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile
CID 106382655
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)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106432078
2-[2-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]ethoxy]acetamide
CID 106240669
4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
CID 104838317
4-chloro-2-(2-chloroethyl)-1-[(3-ethylthiophen-2-yl)methyl]benzimidazole
CID 104838486
4-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382615
4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 106036973

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one (CID 106382638) is 4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one is Cc1cccc2c1nc(CCCl)n2Cc1csc(=O)[nH]1.
What is the InChIKey of 4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is LVEWZKMKNSGCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c1-9-3-2-4-11-13(9)17-12(5-6-15)18(11)7-10-8-20-14(19)16-10/h2-4,8H,5-7H2,1H3,(H,16,19).
What are the key properties of 4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one?
4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 307.81 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).