3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid

C10H4ClF3N2O3S — CID 114450098

IUPAC3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2nnc(C(F)(F)F)s2)c(Cl)c1
InChIInChI=1S/C10H4ClF3N2O3S/c11-5-3-4(7(17)18)1-2-6(5)19-9-16-15-8(20-9)10(12,13)14/h1-3H,(H,17,18)
InChIKeyTVYHAOAWAQCHDL-UHFFFAOYSA-N
MW324.67 g/mol
LogP3.70
Rot. Bonds3

About 3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid

3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid (PubChem CID 114450098) has the molecular formula C10H4ClF3N2O3S and a molecular weight of 324.67 g/mol. Its IUPAC name is 3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
PubChem CID114450098
Molecular FormulaC10H4ClF3N2O3S
Molecular Weight324.67 g/mol
Exact Mass323.96
IUPAC Name3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2nnc(C(F)(F)F)s2)c(Cl)c1
InChIInChI=1S/C10H4ClF3N2O3S/c11-5-3-4(7(17)18)1-2-6(5)19-9-16-15-8(20-9)10(12,13)14/h1-3H,(H,17,18)
InChIKeyTVYHAOAWAQCHDL-UHFFFAOYSA-N
XLogP3.70
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.67
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450108
4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450096
3-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449793
3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid
CID 107672815
3-chloro-4-pyridin-4-yloxybenzoic acid;hydrochloride
CID 54593353
3-chloro-4-(2,5-dichlorophenoxy)benzoic acid
CID 63513310
4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid
CID 104779128
3,4-dichloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077804
3-chloro-4-phthalazin-1-yloxybenzoic acid
CID 61396381
3-chloro-4-pyridin-2-yloxybenzoic acid
CID 59625693
3-chloro-4-[(3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 62733254
3-chloro-4-[(3,5-difluoro-2-pyridinyl)oxy]benzoic acid
CID 112676365

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
The IUPAC name of 3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid (CID 114450098) is 3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid is O=C(O)c1ccc(Oc2nnc(C(F)(F)F)s2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
The InChIKey is TVYHAOAWAQCHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF3N2O3S/c11-5-3-4(7(17)18)1-2-6(5)19-9-16-15-8(20-9)10(12,13)14/h1-3H,(H,17,18).
What are the key properties of 3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid?
3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid has a molecular weight of 324.67 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid is sourced from PubChem (CID 114450098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).