(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C31H29N3O5S2 — CID 6168535

About (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6168535) has the molecular formula C31H29N3O5S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6168535
• Molecular Formula: C31H29N3O5S2
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.15
• IUPAC Name: (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC
• InChI: InChI=1S/C31H29N3O5S2/c1-4-38-23-16-15-22(17-24(23)39-5-2)26-25(27(35)21-9-7-6-8-10-21)28(36)29(37)34(26)30-32-33-31(41-30)40-18-20-13-11-19(3)12-14-20/h6-17,26,35H,4-5,18H2,1-3H3/b27-25+
• InChIKey: KMOSUPKCNOFAKO-IMVLJIQESA-N
• XLogP: 6.56
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 6168535) is (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC.

What is the InChIKey of (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The InChIKey is KMOSUPKCNOFAKO-IMVLJIQESA-N. The full InChI is InChI=1S/C31H29N3O5S2/c1-4-38-23-16-15-22(17-24(23)39-5-2)26-25(27(35)21-9-7-6-8-10-21)28(36)29(37)34(26)30-32-33-31(41-30)40-18-20-13-11-19(3)12-14-20/h6-17,26,35H,4-5,18H2,1-3H3/b27-25+.

What are the key properties of (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 587.72 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6168535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).