2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole

C12H12BrClN2OS — CID 64623449

IUPAC2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole
SMILESCc1cc(Cl)c(C(C)C)cc1Oc1nnc(Br)s1
InChIInChI=1S/C12H12BrClN2OS/c1-6(2)8-5-10(7(3)4-9(8)14)17-12-16-15-11(13)18-12/h4-6H,1-3H3
InChIKeyGLSCESYNVSKFQR-UHFFFAOYSA-N
MW347.67 g/mol
LogP5.18
Rot. Bonds3

About 2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole

2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole (PubChem CID 64623449) has the molecular formula C12H12BrClN2OS and a molecular weight of 347.67 g/mol. Its IUPAC name is 2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole
PubChem CID64623449
Molecular FormulaC12H12BrClN2OS
Molecular Weight347.67 g/mol
Exact Mass345.95
IUPAC Name2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole
SMILESCc1cc(Cl)c(C(C)C)cc1Oc1nnc(Br)s1
InChIInChI=1S/C12H12BrClN2OS/c1-6(2)8-5-10(7(3)4-9(8)14)17-12-16-15-11(13)18-12/h4-6H,1-3H3
InChIKeyGLSCESYNVSKFQR-UHFFFAOYSA-N
XLogP5.18
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.67
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-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-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole (CID 64623449) is 2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole is Cc1cc(Cl)c(C(C)C)cc1Oc1nnc(Br)s1.
What is the InChIKey of 2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole?
The InChIKey is GLSCESYNVSKFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2OS/c1-6(2)8-5-10(7(3)4-9(8)14)17-12-16-15-11(13)18-12/h4-6H,1-3H3.
What are the key properties of 2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole?
2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole has a molecular weight of 347.67 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 64623449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).