2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid

C23H14F4N2O4S — CID 67278887

IUPAC2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C23H14F4N2O4S/c24-13-7-5-12(6-8-13)21-28-29(22(32)20-16(26)9-14(25)10-17(20)27)23(34-21)15-3-1-2-4-18(15)33-11-19(30)31/h1-10,23H,11H2,(H,30,31)
InChIKeyJPJWKEBNWSZNJI-UHFFFAOYSA-N
MW490.43 g/mol
LogP4.96
Rot. Bonds6

About 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid

2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid (PubChem CID 67278887) has the molecular formula C23H14F4N2O4S and a molecular weight of 490.43 g/mol. Its IUPAC name is 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid
PubChem CID67278887
Molecular FormulaC23H14F4N2O4S
Molecular Weight490.43 g/mol
Exact Mass490.06
IUPAC Name2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C23H14F4N2O4S/c24-13-7-5-12(6-8-13)21-28-29(22(32)20-16(26)9-14(25)10-17(20)27)23(34-21)15-3-1-2-4-18(15)33-11-19(30)31/h1-10,23H,11H2,(H,30,31)
InChIKeyJPJWKEBNWSZNJI-UHFFFAOYSA-N
XLogP4.96
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67279624
tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate
CID 58025688
methyl 2-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]furan-3-carboxylate
CID 67279339
2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid
CID 67149249
[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149491
N-(1,3-dioxolan-2-ylmethyl)-2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]acetamide
CID 67149297
2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-pyrimidin-4-ylacetamide
CID 58025866
2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile
CID 58025974
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
CID 67149321
2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
CID 67149458
2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide
CID 67149161
[2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate
CID 58025899

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid (CID 67278887) is 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid is O=C(O)COc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid?
The InChIKey is JPJWKEBNWSZNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N2O4S/c24-13-7-5-12(6-8-13)21-28-29(22(32)20-16(26)9-14(25)10-17(20)27)23(34-21)15-3-1-2-4-18(15)33-11-19(30)31/h1-10,23H,11H2,(H,30,31).
What are the key properties of 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid?
2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid has a molecular weight of 490.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 67278887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).