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

C13H12ClN3S — CID 115553507

IUPAC4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
SMILESCc1cccc2nc(CCl)n(Cc3cscn3)c12
InChIInChI=1S/C13H12ClN3S/c1-9-3-2-4-11-13(9)17(12(5-14)16-11)6-10-7-18-8-15-10/h2-4,7-8H,5-6H2,1H3
InChIKeyBDUMLBYDAGRXBB-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.59
Rot. Bonds3

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

4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole (PubChem CID 115553507) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
PubChem CID115553507
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
SMILESCc1cccc2nc(CCl)n(Cc3cscn3)c12
InChIInChI=1S/C13H12ClN3S/c1-9-3-2-4-11-13(9)17(12(5-14)16-11)6-10-7-18-8-15-10/h2-4,7-8H,5-6H2,1H3
InChIKeyBDUMLBYDAGRXBB-UHFFFAOYSA-N
XLogP3.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole (CID 115553507) is 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole is Cc1cccc2nc(CCl)n(Cc3cscn3)c12.
What is the InChIKey of 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is BDUMLBYDAGRXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-9-3-2-4-11-13(9)17(12(5-14)16-11)6-10-7-18-8-15-10/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole?
4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 277.78 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 115553507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).