(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C34H34ClN3O5S2 — CID 6170151

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6170151) has the molecular formula C34H34ClN3O5S2 and a molecular weight of 664.25 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6170151
• Molecular Formula: C34H34ClN3O5S2
• Molecular Weight: 664.25 g/mol
• Exact Mass: 663.16
• IUPAC Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C34H34ClN3O5S2/c1-5-42-27-18-24(12-15-26(27)43-17-16-20(2)3)29-28(30(39)23-10-13-25(35)14-11-23)31(40)32(41)38(29)33-36-37-34(45-33)44-19-22-8-6-21(4)7-9-22/h6-15,18,20,29,39H,5,16-17,19H2,1-4H3/b30-28+
• InChIKey: BMPWRWDUYSOXEU-SJCQXOIGSA-N
• XLogP: 8.24
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.25
LogP ≤ 5	8.24
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)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 6170151) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCCC(C)C.

What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The InChIKey is BMPWRWDUYSOXEU-SJCQXOIGSA-N. The full InChI is InChI=1S/C34H34ClN3O5S2/c1-5-42-27-18-24(12-15-26(27)43-17-16-20(2)3)29-28(30(39)23-10-13-25(35)14-11-23)31(40)32(41)38(29)33-36-37-34(45-33)44-19-22-8-6-21(4)7-9-22/h6-15,18,20,29,39H,5,16-17,19H2,1-4H3/b30-28+.

What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 664.25 g/mol, XLogP of 8.24, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6170151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).