4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole

C13H12ClN3S — CID 63826223

IUPAC4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
SMILESCC(Cl)c1nc2ccccc2n1Cc1cscn1
InChIInChI=1S/C13H12ClN3S/c1-9(14)13-16-11-4-2-3-5-12(11)17(13)6-10-7-18-8-15-10/h2-5,7-9H,6H2,1H3
InChIKeyLWGIACKVWAZKOO-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.84
Rot. Bonds3

About 4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole

4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole (PubChem CID 63826223) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
PubChem CID63826223
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
SMILESCC(Cl)c1nc2ccccc2n1Cc1cscn1
InChIInChI=1S/C13H12ClN3S/c1-9(14)13-16-11-4-2-3-5-12(11)17(13)6-10-7-18-8-15-10/h2-5,7-9H,6H2,1H3
InChIKeyLWGIACKVWAZKOO-UHFFFAOYSA-N
XLogP3.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 114041799
5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 63280677
2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 43666398
4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 66081673
2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 114180807
1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 63545927
2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole
CID 106375479
4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole
CID 79287886
1-benzyl-2-[1-(1-benzylbenzimidazol-2-yl)ethyl]benzimidazole
CID 141183373
2-(1-chloroethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 115990991
N-pyrrolidin-3-yl-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine
CID 15037377
2-(1-chloroethyl)-1-[2-(4-chlorophenyl)ethyl]benzimidazole
CID 63545217

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole (CID 63826223) is 4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole is CC(Cl)c1nc2ccccc2n1Cc1cscn1.
What is the InChIKey of 4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is LWGIACKVWAZKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-9(14)13-16-11-4-2-3-5-12(11)17(13)6-10-7-18-8-15-10/h2-5,7-9H,6H2,1H3.
What are the key properties of 4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole?
4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 277.78 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 63826223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).