2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid

C13H13ClN2O3S — CID 65274956

IUPAC2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid
SMILESCC(C)(C)c1nsc(Oc2cc(Cl)ccc2C(=O)O)n1
InChIInChI=1S/C13H13ClN2O3S/c1-13(2,3)11-15-12(20-16-11)19-9-6-7(14)4-5-8(9)10(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyYXVZEOWGAKTMLY-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.98
Rot. Bonds3

About 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid

2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid (PubChem CID 65274956) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid
PubChem CID65274956
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid
SMILESCC(C)(C)c1nsc(Oc2cc(Cl)ccc2C(=O)O)n1
InChIInChI=1S/C13H13ClN2O3S/c1-13(2,3)11-15-12(20-16-11)19-9-6-7(14)4-5-8(9)10(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyYXVZEOWGAKTMLY-UHFFFAOYSA-N
XLogP3.98
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid 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

2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid
CID 107016611
4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)oxy]benzoic acid
CID 61396038
5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 65273212
4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 15611931
3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chloroaniline
CID 65273738
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid
CID 65275406
5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
CID 107305803
4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 65273154
4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline
CID 65274424
4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid
CID 105363210
4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 107016499
5-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2-chlorobenzoic acid
CID 65272769

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid (CID 65274956) is 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid is CC(C)(C)c1nsc(Oc2cc(Cl)ccc2C(=O)O)n1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid?
The InChIKey is YXVZEOWGAKTMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-13(2,3)11-15-12(20-16-11)19-9-6-7(14)4-5-8(9)10(17)18/h4-6H,1-3H3,(H,17,18).
What are the key properties of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid?
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid has a molecular weight of 312.78 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid is sourced from PubChem (CID 65274956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).