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

C29H25N3O4S2 — CID 6168031

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

(4E)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6168031) has the molecular formula C29H25N3O4S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is (4E)-5-(3-ethoxyphenyl)-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-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6168031
• Molecular Formula: C29H25N3O4S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.13
• IUPAC Name: (4E)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)c1
• InChI: InChI=1S/C29H25N3O4S2/c1-3-36-22-11-7-10-21(16-22)24-23(25(33)20-8-5-4-6-9-20)26(34)27(35)32(24)28-30-31-29(38-28)37-17-19-14-12-18(2)13-15-19/h4-16,24,33H,3,17H2,1-2H3/b25-23+
• InChIKey: KOTNGECHZJRMAG-WJTDDFOZSA-N
• XLogP: 6.16
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-ethoxyphenyl)-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-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 6168031) is (4E)-5-(3-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)c1.

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

The InChIKey is KOTNGECHZJRMAG-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H25N3O4S2/c1-3-36-22-11-7-10-21(16-22)24-23(25(33)20-8-5-4-6-9-20)26(34)27(35)32(24)28-30-31-29(38-28)37-17-19-14-12-18(2)13-15-19/h4-16,24,33H,3,17H2,1-2H3/b25-23+.

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

(4E)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 543.67 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6168031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).