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

C19H15ClN2O3S — CID 9032892

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

(E)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethylphenyl)prop-2-enoic acid (PubChem CID 9032892) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is (E)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethylphenyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethylphenyl)prop-2-enoic acid
• PubChem CID: 9032892
• Molecular Formula: C19H15ClN2O3S
• Molecular Weight: 386.86 g/mol
• Exact Mass: 386.05
• IUPAC Name: (E)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethylphenyl)prop-2-enoic acid
• SMILES: CCc1ccc(/C=C(/Sc2nnc(-c3ccccc3Cl)o2)C(=O)O)cc1
• InChI: InChI=1S/C19H15ClN2O3S/c1-2-12-7-9-13(10-8-12)11-16(18(23)24)26-19-22-21-17(25-19)14-5-3-4-6-15(14)20/h3-11H,2H2,1H3,(H,23,24)/b16-11+
• InChIKey: PCFDINUMVBHJID-LFIBNONCSA-N
• XLogP: 5.17
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.86
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethylphenyl)prop-2-enoic acid?

The IUPAC name of (E)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethylphenyl)prop-2-enoic acid (CID 9032892) is (E)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethylphenyl)prop-2-enoic acid.

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

The canonical SMILES for (E)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethylphenyl)prop-2-enoic acid is CCc1ccc(/C=C(/Sc2nnc(-c3ccccc3Cl)o2)C(=O)O)cc1.

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

The InChIKey is PCFDINUMVBHJID-LFIBNONCSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-2-12-7-9-13(10-8-12)11-16(18(23)24)26-19-22-21-17(25-19)14-5-3-4-6-15(14)20/h3-11H,2H2,1H3,(H,23,24)/b16-11+.

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

(E)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethylphenyl)prop-2-enoic acid has a molecular weight of 386.86 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 9032892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).