5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole

C14H13Cl2N3S — CID 104837870

IUPAC5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(Cn2c(CCCl)nc3c(Cl)cccc32)s1
InChIInChI=1S/C14H13Cl2N3S/c1-9-17-7-10(20-9)8-19-12-4-2-3-11(16)14(12)18-13(19)5-6-15/h2-4,7H,5-6,8H2,1H3
InChIKeyJVXIXTIXFXVISB-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.28
Rot. Bonds4

About 5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole

5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 104837870) has the molecular formula C14H13Cl2N3S and a molecular weight of 326.25 g/mol. Its IUPAC name is 5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID104837870
Molecular FormulaC14H13Cl2N3S
Molecular Weight326.25 g/mol
Exact Mass325.02
IUPAC Name5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(Cn2c(CCCl)nc3c(Cl)cccc32)s1
InChIInChI=1S/C14H13Cl2N3S/c1-9-17-7-10(20-9)8-19-12-4-2-3-11(16)14(12)18-13(19)5-6-15/h2-4,7H,5-6,8H2,1H3
InChIKeyJVXIXTIXFXVISB-UHFFFAOYSA-N
XLogP4.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.28
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-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
CID 104838317
4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 104838151
4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 113459146
4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838123
4-chloro-2-(2-chloroethyl)-1-[(3-ethylthiophen-2-yl)methyl]benzimidazole
CID 104838486
1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole
CID 104838494
4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
4-chloro-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 104837381
7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 113458951
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 62531882
4-chloro-2-(2-chloroethyl)-1-[(2,2-dimethylcyclopropyl)methyl]benzimidazole
CID 114109116
4-chloro-1-[(5-methylthiophen-2-yl)methyl]benzimidazol-2-amine
CID 104837059

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole (CID 104837870) is 5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole is Cc1ncc(Cn2c(CCCl)nc3c(Cl)cccc32)s1.
What is the InChIKey of 5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is JVXIXTIXFXVISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3S/c1-9-17-7-10(20-9)8-19-12-4-2-3-11(16)14(12)18-13(19)5-6-15/h2-4,7H,5-6,8H2,1H3.
What are the key properties of 5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole?
5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 326.25 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 104837870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).