2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole

C14H14ClN3S — CID 115553218

IUPAC2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
SMILESCc1cccc2nc(C(C)Cl)n(Cc3nccs3)c12
InChIInChI=1S/C14H14ClN3S/c1-9-4-3-5-11-13(9)18(14(17-11)10(2)15)8-12-16-6-7-19-12/h3-7,10H,8H2,1-2H3
InChIKeyZPHUYZHZPMYWEN-UHFFFAOYSA-N
MW291.81 g/mol
LogP4.15
Rot. Bonds3

About 2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole

2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole (PubChem CID 115553218) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
PubChem CID115553218
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
SMILESCc1cccc2nc(C(C)Cl)n(Cc3nccs3)c12
InChIInChI=1S/C14H14ClN3S/c1-9-4-3-5-11-13(9)18(14(17-11)10(2)15)8-12-16-6-7-19-12/h3-7,10H,8H2,1-2H3
InChIKeyZPHUYZHZPMYWEN-UHFFFAOYSA-N
XLogP4.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 54.15
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

5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 115553473
2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole
CID 62531884
2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
CID 115552765
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole
CID 115552686
2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
CID 115553453
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050
methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553094
2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431900
7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
CID 65245354
2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole
CID 115553621
2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020400

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole (CID 115553218) is 2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole is Cc1cccc2nc(C(C)Cl)n(Cc3nccs3)c12.
What is the InChIKey of 2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is ZPHUYZHZPMYWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-9-4-3-5-11-13(9)18(14(17-11)10(2)15)8-12-16-6-7-19-12/h3-7,10H,8H2,1-2H3.
What are the key properties of 2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole?
2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 291.81 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 115553218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).