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

C31H27ClFN3O4S2 — CID 6171102

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

(4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 6171102) has the molecular formula C31H27ClFN3O4S2 and a molecular weight of 624.16 g/mol. Its IUPAC name is (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 6171102
• Molecular Formula: C31H27ClFN3O4S2
• Molecular Weight: 624.16 g/mol
• Exact Mass: 623.11
• IUPAC Name: (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CC(C)CCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1
• InChI: InChI=1S/C31H27ClFN3O4S2/c1-18(2)14-15-40-23-8-5-7-20(16-23)26-25(27(37)19-10-12-22(33)13-11-19)28(38)29(39)36(26)30-34-35-31(42-30)41-17-21-6-3-4-9-24(21)32/h3-13,16,18,26,37H,14-15,17H2,1-2H3/b27-25+
• InChIKey: YSHIGDLODJHDRZ-IMVLJIQESA-N
• XLogP: 7.67
• 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	624.16
LogP ≤ 5	7.67
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)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 6171102) is (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is CC(C)CCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1.

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

The InChIKey is YSHIGDLODJHDRZ-IMVLJIQESA-N. The full InChI is InChI=1S/C31H27ClFN3O4S2/c1-18(2)14-15-40-23-8-5-7-20(16-23)26-25(27(37)19-10-12-22(33)13-11-19)28(38)29(39)36(26)30-34-35-31(42-30)41-17-21-6-3-4-9-24(21)32/h3-13,16,18,26,37H,14-15,17H2,1-2H3/b27-25+.

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

(4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 624.16 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6171102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).