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

C15H16ClN3S — CID 106037000

IUPAC4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CCn2c(CCCl)nc3ccccc32)cs1
InChIInChI=1S/C15H16ClN3S/c1-11-17-12(10-20-11)7-9-19-14-5-3-2-4-13(14)18-15(19)6-8-16/h2-5,10H,6-9H2,1H3
InChIKeyDXOXHYUOZZAYMW-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.83
Rot. Bonds5

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

4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole (PubChem CID 106037000) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
PubChem CID106037000
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CCn2c(CCCl)nc3ccccc32)cs1
InChIInChI=1S/C15H16ClN3S/c1-11-17-12(10-20-11)7-9-19-14-5-3-2-4-13(14)18-15(19)6-8-16/h2-5,10H,6-9H2,1H3
InChIKeyDXOXHYUOZZAYMW-UHFFFAOYSA-N
XLogP3.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.83
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-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 106036973
2-(2-chloroethyl)-1-[2-(4-fluorophenyl)ethyl]benzimidazole
CID 43666246
4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326564
2-(2-chloroethyl)-1-(thiophen-3-ylmethyl)benzimidazole
CID 63246452
5-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407134
2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 55135622
2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005364
bis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde
CID 173410501
2-(2-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole
CID 62409588
2-(1-ethylbenzimidazol-2-yl)-1-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105114551
2-[2-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-4-methyl-1,3-thiazole
CID 65346520
2-(2-chloroethyl)-5-fluoro-1-(2-pyridin-2-ylethyl)benzimidazole
CID 43666287

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole (CID 106037000) is 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole is Cc1nc(CCn2c(CCCl)nc3ccccc32)cs1.
What is the InChIKey of 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole?
The InChIKey is DXOXHYUOZZAYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-11-17-12(10-20-11)7-9-19-14-5-3-2-4-13(14)18-15(19)6-8-16/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole?
4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole has a molecular weight of 305.83 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 106037000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).