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

C14H13Cl2N3S — CID 104837876

IUPAC4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(Cn2c(C(C)Cl)nc3c(Cl)cccc32)cs1
InChIInChI=1S/C14H13Cl2N3S/c1-8(15)14-18-13-11(16)4-3-5-12(13)19(14)6-10-7-20-9(2)17-10/h3-5,7-8H,6H2,1-2H3
InChIKeyZXYSHGXGXZYNCC-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.80
Rot. Bonds3

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

4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 104837876) has the molecular formula C14H13Cl2N3S and a molecular weight of 326.25 g/mol. Its IUPAC name is 4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID104837876
Molecular FormulaC14H13Cl2N3S
Molecular Weight326.25 g/mol
Exact Mass325.02
IUPAC Name4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(Cn2c(C(C)Cl)nc3c(Cl)cccc32)cs1
InChIInChI=1S/C14H13Cl2N3S/c1-8(15)14-18-13-11(16)4-3-5-12(13)19(14)6-10-7-20-9(2)17-10/h3-5,7-8H,6H2,1-2H3
InChIKeyZXYSHGXGXZYNCC-UHFFFAOYSA-N
XLogP4.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.80
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-chloro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]benzimidazol-2-amine
CID 104836999
4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005420
4-chloro-2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]benzimidazole
CID 104838055
4-[[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-methyl-1,3-thiazole
CID 81135612
4-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837422
4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 114041799
4-chloro-2-(1-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838124
1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 104837988
4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 104838544
4-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 104837313
4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole
CID 104838530
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 104837433

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole (CID 104837876) is 4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole is Cc1nc(Cn2c(C(C)Cl)nc3c(Cl)cccc32)cs1.
What is the InChIKey of 4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is ZXYSHGXGXZYNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3S/c1-8(15)14-18-13-11(16)4-3-5-12(13)19(14)6-10-7-20-9(2)17-10/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 326.25 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 104837876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).