3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid

C18H15F3N2O3S — CID 70901253

IUPAC3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCC2=C(c3ccc(F)cc3)NNS2)c(F)c1
InChIInChI=1S/C18H15F3N2O3S/c19-12-4-2-11(3-5-12)17-15(27-23-22-17)9-26-18-13(20)7-10(8-14(18)21)1-6-16(24)25/h2-5,7-8,22-23H,1,6,9H2,(H,24,25)
InChIKeyAEUDWZPAHNYTRB-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.62
Rot. Bonds7

About 3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid

3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 70901253) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid
PubChem CID70901253
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCC2=C(c3ccc(F)cc3)NNS2)c(F)c1
InChIInChI=1S/C18H15F3N2O3S/c19-12-4-2-11(3-5-12)17-15(27-23-22-17)9-26-18-13(20)7-10(8-14(18)21)1-6-16(24)25/h2-5,7-8,22-23H,1,6,9H2,(H,24,25)
InChIKeyAEUDWZPAHNYTRB-UHFFFAOYSA-N
XLogP3.62
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid (CID 70901253) is 3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCC2=C(c3ccc(F)cc3)NNS2)c(F)c1.
What is the InChIKey of 3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is AEUDWZPAHNYTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c19-12-4-2-11(3-5-12)17-15(27-23-22-17)9-26-18-13(20)7-10(8-14(18)21)1-6-16(24)25/h2-5,7-8,22-23H,1,6,9H2,(H,24,25).
What are the key properties of 3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 396.39 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[[4-(4-fluorophenyl)-2,3-dihydrothiadiazol-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 70901253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).