4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole

C16H18ClN3S — CID 106036973

IUPAC4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CCn2c(CCCl)nc3cccc(C)c32)cs1
InChIInChI=1S/C16H18ClN3S/c1-11-4-3-5-14-16(11)20(15(19-14)6-8-17)9-7-13-10-21-12(2)18-13/h3-5,10H,6-9H2,1-2H3
InChIKeyOXZMCWAAFCRQBV-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.13
Rot. Bonds5

About 4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole

4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole (PubChem CID 106036973) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
PubChem CID106036973
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CCn2c(CCCl)nc3cccc(C)c32)cs1
InChIInChI=1S/C16H18ClN3S/c1-11-4-3-5-14-16(11)20(15(19-14)6-8-17)9-7-13-10-21-12(2)18-13/h3-5,10H,6-9H2,1-2H3
InChIKeyOXZMCWAAFCRQBV-UHFFFAOYSA-N
XLogP4.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.13
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)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 106037000
2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 115553530
2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 115553488
3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 115552736
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole
CID 115552740
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole
CID 114248532
2-(chloromethyl)-7-methyl-1-(2-thiophen-2-ylethyl)benzimidazole
CID 115552755
2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole
CID 115553110
2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 115553484
2-(2-chloroethyl)-1-(furan-2-ylmethyl)-7-methylbenzimidazole
CID 115552693

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole (CID 106036973) is 4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole is Cc1nc(CCn2c(CCCl)nc3cccc(C)c32)cs1.
What is the InChIKey of 4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole?
The InChIKey is OXZMCWAAFCRQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-11-4-3-5-14-16(11)20(15(19-14)6-8-17)9-7-13-10-21-12(2)18-13/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole?
4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole has a molecular weight of 319.86 g/mol, XLogP of 4.13, 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)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 106036973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).