2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole

C13H12ClN3S — CID 63240109

IUPAC2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole
SMILESClCc1nc2ccccc2n1CCc1nccs1
InChIInChI=1S/C13H12ClN3S/c14-9-12-16-10-3-1-2-4-11(10)17(12)7-5-13-15-6-8-18-13/h1-4,6,8H,5,7,9H2
InChIKeyHJBUMJFELZRXRM-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.47
Rot. Bonds4

About 2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole

2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole (PubChem CID 63240109) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole
PubChem CID63240109
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole
SMILESClCc1nc2ccccc2n1CCc1nccs1
InChIInChI=1S/C13H12ClN3S/c14-9-12-16-10-3-1-2-4-11(10)17(12)7-5-13-15-6-8-18-13/h1-4,6,8H,5,7,9H2
InChIKeyHJBUMJFELZRXRM-UHFFFAOYSA-N
XLogP3.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.47
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

2-(chloromethyl)-1-(2-thiophen-3-ylethyl)benzimidazole
CID 61477875
2-(2-chloroethyl)-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715732
2-[[6-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 115471283
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 55228241
2-(chloromethyl)-1-(3,3,3-trifluoropropyl)benzimidazole
CID 63226848
N-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 29075823
5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420298
2-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]-4-methyl-1,3-thiazole
CID 65346474
2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole
CID 63547545
3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 29075881
2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
CID 79308237
5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420447

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole?
The IUPAC name of 2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole (CID 63240109) is 2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole is ClCc1nc2ccccc2n1CCc1nccs1.
What is the InChIKey of 2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole?
The InChIKey is HJBUMJFELZRXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c14-9-12-16-10-3-1-2-4-11(10)17(12)7-5-13-15-6-8-18-13/h1-4,6,8H,5,7,9H2.
What are the key properties of 2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole?
2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole has a molecular weight of 277.78 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 63240109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).