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

C32H30FN3O4S2 — CID 6171101

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

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6171101) has the molecular formula C32H30FN3O4S2 and a molecular weight of 603.74 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(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-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6171101
• Molecular Formula: C32H30FN3O4S2
• Molecular Weight: 603.74 g/mol
• Exact Mass: 603.17
• IUPAC Name: (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3cccc(OCCC(C)C)c3)s2)cc1
• InChI: InChI=1S/C32H30FN3O4S2/c1-19(2)15-16-40-25-6-4-5-23(17-25)27-26(28(37)22-11-13-24(33)14-12-22)29(38)30(39)36(27)31-34-35-32(42-31)41-18-21-9-7-20(3)8-10-21/h4-14,17,19,27,37H,15-16,18H2,1-3H3/b28-26+
• InChIKey: JRWFIIIFGCOBFL-BYCLXTJYSA-N
• XLogP: 7.33
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.74
LogP ≤ 5	7.33
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)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(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-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 6171101) is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(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-fluorophenyl)-hydroxymethylidene]-5-[3-(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-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3cccc(OCCC(C)C)c3)s2)cc1.

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

The InChIKey is JRWFIIIFGCOBFL-BYCLXTJYSA-N. The full InChI is InChI=1S/C32H30FN3O4S2/c1-19(2)15-16-40-25-6-4-5-23(17-25)27-26(28(37)22-11-13-24(33)14-12-22)29(38)30(39)36(27)31-34-35-32(42-31)41-18-21-9-7-20(3)8-10-21/h4-14,17,19,27,37H,15-16,18H2,1-3H3/b28-26+.

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

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 603.74 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6171101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).