3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid

C22H14F3N3O3S — CID 69486458

IUPAC3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nnc(-c3cccc(Oc4cccc(C(F)(F)F)c4)c3)s2)c1
InChIInChI=1S/C22H14F3N3O3S/c23-22(24,25)15-6-3-9-18(12-15)31-17-8-2-4-13(11-17)19-27-28-21(32-19)26-16-7-1-5-14(10-16)20(29)30/h1-12H,(H,26,28)(H,29,30)
InChIKeyVCQWSMWWNYAUGK-UHFFFAOYSA-N
MW457.43 g/mol
LogP6.46
Rot. Bonds6

About 3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid

3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid (PubChem CID 69486458) has the molecular formula C22H14F3N3O3S and a molecular weight of 457.43 g/mol. Its IUPAC name is 3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid
PubChem CID69486458
Molecular FormulaC22H14F3N3O3S
Molecular Weight457.43 g/mol
Exact Mass457.07
IUPAC Name3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nnc(-c3cccc(Oc4cccc(C(F)(F)F)c4)c3)s2)c1
InChIInChI=1S/C22H14F3N3O3S/c23-22(24,25)15-6-3-9-18(12-15)31-17-8-2-4-13(11-17)19-27-28-21(32-19)26-16-7-1-5-14(10-16)20(29)30/h1-12H,(H,26,28)(H,29,30)
InChIKeyVCQWSMWWNYAUGK-UHFFFAOYSA-N
XLogP6.46
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.43
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid (CID 69486458) is 3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nnc(-c3cccc(Oc4cccc(C(F)(F)F)c4)c3)s2)c1.
What is the InChIKey of 3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid?
The InChIKey is VCQWSMWWNYAUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O3S/c23-22(24,25)15-6-3-9-18(12-15)31-17-8-2-4-13(11-17)19-27-28-21(32-19)26-16-7-1-5-14(10-16)20(29)30/h1-12H,(H,26,28)(H,29,30).
What are the key properties of 3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid?
3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid has a molecular weight of 457.43 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 69486458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).