2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole

C9H6BrClN2S — CID 63383843

IUPAC2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole
SMILESClc1ccc(Cc2nnc(Br)s2)cc1
InChIInChI=1S/C9H6BrClN2S/c10-9-13-12-8(14-9)5-6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyVCFJIQZDRWJWAX-UHFFFAOYSA-N
MW289.59 g/mol
LogP3.54
Rot. Bonds2

About 2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole

2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole (PubChem CID 63383843) has the molecular formula C9H6BrClN2S and a molecular weight of 289.59 g/mol. Its IUPAC name is 2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole
PubChem CID63383843
Molecular FormulaC9H6BrClN2S
Molecular Weight289.59 g/mol
Exact Mass287.91
IUPAC Name2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole
SMILESClc1ccc(Cc2nnc(Br)s2)cc1
InChIInChI=1S/C9H6BrClN2S/c10-9-13-12-8(14-9)5-6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyVCFJIQZDRWJWAX-UHFFFAOYSA-N
XLogP3.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.59
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole (CID 63383843) is 2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole is Clc1ccc(Cc2nnc(Br)s2)cc1.
What is the InChIKey of 2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole?
The InChIKey is VCFJIQZDRWJWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2S/c10-9-13-12-8(14-9)5-6-1-3-7(11)4-2-6/h1-4H,5H2.
What are the key properties of 2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole?
2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole has a molecular weight of 289.59 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 63383843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).