(E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid

C20H17ClN2O4S — CID 8705938

About (E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid

(E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid (PubChem CID 8705938) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is (E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid
• PubChem CID: 8705938
• Molecular Formula: C20H17ClN2O4S
• Molecular Weight: 416.89 g/mol
• Exact Mass: 416.06
• IUPAC Name: (E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid
• SMILES: CCCOc1ccc(/C=C(/Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1
• InChI: InChI=1S/C20H17ClN2O4S/c1-2-11-26-16-9-3-13(4-10-16)12-17(19(24)25)28-20-23-22-18(27-20)14-5-7-15(21)8-6-14/h3-10,12H,2,11H2,1H3,(H,24,25)/b17-12+
• InChIKey: JQQVCSBNRCTAJV-SFQUDFHCSA-N
• XLogP: 5.40
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.89
LogP ≤ 5	5.40
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-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid?

The IUPAC name of (E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid (CID 8705938) is (E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid.

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

The canonical SMILES for (E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid is CCCOc1ccc(/C=C(/Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1.

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

The InChIKey is JQQVCSBNRCTAJV-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-2-11-26-16-9-3-13(4-10-16)12-17(19(24)25)28-20-23-22-18(27-20)14-5-7-15(21)8-6-14/h3-10,12H,2,11H2,1H3,(H,24,25)/b17-12+.

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

(E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid has a molecular weight of 416.89 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 8705938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).