(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid

C18H13F3N2O4S — CID 8606274

About (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid

(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid (PubChem CID 8606274) has the molecular formula C18H13F3N2O4S and a molecular weight of 410.37 g/mol. Its IUPAC name is (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
• PubChem CID: 8606274
• Molecular Formula: C18H13F3N2O4S
• Molecular Weight: 410.37 g/mol
• Exact Mass: 410.05
• IUPAC Name: (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
• SMILES: CCc1nnc(S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)O)o1
• InChI: InChI=1S/C18H13F3N2O4S/c1-2-15-22-23-17(27-15)28-14(16(24)25)9-12-6-7-13(26-12)10-4-3-5-11(8-10)18(19,20)21/h3-9H,2H2,1H3,(H,24,25)/b14-9+
• InChIKey: DWIFKXYCECRLOB-NTEUORMPSA-N
• XLogP: 5.13
• TPSA: 89.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.37
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid (CID 8606274) is (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid is CCc1nnc(S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)O)o1.

What is the InChIKey of (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?

The InChIKey is DWIFKXYCECRLOB-NTEUORMPSA-N. The full InChI is InChI=1S/C18H13F3N2O4S/c1-2-15-22-23-17(27-15)28-14(16(24)25)9-12-6-7-13(26-12)10-4-3-5-11(8-10)18(19,20)21/h3-9H,2H2,1H3,(H,24,25)/b14-9+.

What are the key properties of (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?

(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid has a molecular weight of 410.37 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 8606274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).