2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole

C12H11ClN4S — CID 80618393

IUPAC2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole
SMILESCc1cc2ncn(-c3nnc(CCl)s3)c2cc1C
InChIInChI=1S/C12H11ClN4S/c1-7-3-9-10(4-8(7)2)17(6-14-9)12-16-15-11(5-13)18-12/h3-4,6H,5H2,1-2H3
InChIKeyGOTARYWBMLXEIT-UHFFFAOYSA-N
MW278.77 g/mol
LogP3.23
Rot. Bonds2

About 2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole

2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole (PubChem CID 80618393) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole
PubChem CID80618393
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole
SMILESCc1cc2ncn(-c3nnc(CCl)s3)c2cc1C
InChIInChI=1S/C12H11ClN4S/c1-7-3-9-10(4-8(7)2)17(6-14-9)12-16-15-11(5-13)18-12/h3-4,6H,5H2,1-2H3
InChIKeyGOTARYWBMLXEIT-UHFFFAOYSA-N
XLogP3.23
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole (CID 80618393) is 2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole is Cc1cc2ncn(-c3nnc(CCl)s3)c2cc1C.
What is the InChIKey of 2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole?
The InChIKey is GOTARYWBMLXEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-7-3-9-10(4-8(7)2)17(6-14-9)12-16-15-11(5-13)18-12/h3-4,6H,5H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole?
2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole has a molecular weight of 278.77 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(5,6-dimethylbenzimidazol-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 80618393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).