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

C13H13FN2O3S — CID 107016611

IUPAC2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid
SMILESCC(C)(C)c1nsc(Oc2cc(F)ccc2C(=O)O)n1
InChIInChI=1S/C13H13FN2O3S/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)
InChIKeyHHAHYSDLIJMMEX-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.47
Rot. Bonds3

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

2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid (PubChem CID 107016611) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid
PubChem CID107016611
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid
SMILESCC(C)(C)c1nsc(Oc2cc(F)ccc2C(=O)O)n1
InChIInChI=1S/C13H13FN2O3S/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)
InChIKeyHHAHYSDLIJMMEX-UHFFFAOYSA-N
XLogP3.47
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid
CID 65274956
4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 107016499
4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxybenzoic acid
CID 65275348
3-tert-butyl-5-[(2-fluoro-3-pyridinyl)oxy]-1,2,4-thiadiazole
CID 133494378
5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
CID 107305803
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid
CID 65275406
3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]naphthalen-2-ol
CID 65274814
4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-2,5-difluoroaniline
CID 65274424
4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 65273154
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 65274619
5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline
CID 103483732
2-acetyloxy-4-fluorobenzoic acid
CID 15902067

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid (CID 107016611) is 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid is CC(C)(C)c1nsc(Oc2cc(F)ccc2C(=O)O)n1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid?
The InChIKey is HHAHYSDLIJMMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/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-fluorobenzoic acid?
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.47, 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-fluorobenzoic acid is sourced from PubChem (CID 107016611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).