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

C13H15ClN2OS — CID 80607054

IUPAC2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole
SMILESCc1ccc(C(C)C)cc1OCc1nnc(Cl)s1
InChIInChI=1S/C13H15ClN2OS/c1-8(2)10-5-4-9(3)11(6-10)17-7-12-15-16-13(14)18-12/h4-6,8H,7H2,1-3H3
InChIKeyKWPQWHOKAHLAOR-UHFFFAOYSA-N
MW282.80 g/mol
LogP4.20
Rot. Bonds4

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

2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole (PubChem CID 80607054) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole
PubChem CID80607054
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole
SMILESCc1ccc(C(C)C)cc1OCc1nnc(Cl)s1
InChIInChI=1S/C13H15ClN2OS/c1-8(2)10-5-4-9(3)11(6-10)17-7-12-15-16-13(14)18-12/h4-6,8H,7H2,1-3H3
InChIKeyKWPQWHOKAHLAOR-UHFFFAOYSA-N
XLogP4.20
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)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

Related Compounds

5-chloro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiadiazole
CID 60673612
2-chloro-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole
CID 80610479
[5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79764785
5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole
CID 78913027
[5-methyl-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophen-2-yl]methanamine
CID 80733492
2-chloro-5-[(2-methoxyphenoxy)methyl]-1,3,4-thiadiazole
CID 80609217
2-[(4-ethylphenyl)methoxy]-1-methyl-4-propan-2-ylbenzene
CID 81005543
2-[(2-methyl-5-propan-2-ylphenoxy)methyl]furan
CID 59709312
1-methyl-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]triazole
CID 103866206
3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63641040
2-chloro-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole
CID 80611604
2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole
CID 83133606

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole (CID 80607054) is 2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole is Cc1ccc(C(C)C)cc1OCc1nnc(Cl)s1.
What is the InChIKey of 2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole?
The InChIKey is KWPQWHOKAHLAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-8(2)10-5-4-9(3)11(6-10)17-7-12-15-16-13(14)18-12/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole?
2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole has a molecular weight of 282.80 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80607054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).