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

C33H23ClFN3O4S2 — CID 6170807

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

(4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6170807) has the molecular formula C33H23ClFN3O4S2 and a molecular weight of 644.15 g/mol. Its IUPAC name is (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6170807
• Molecular Formula: C33H23ClFN3O4S2
• Molecular Weight: 644.15 g/mol
• Exact Mass: 643.08
• IUPAC Name: (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3)s2)C(c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc(F)cc1
• InChI: InChI=1S/C33H23ClFN3O4S2/c34-24-13-9-21(10-14-24)19-43-33-37-36-32(44-33)38-28(23-7-4-8-26(17-23)42-18-20-5-2-1-3-6-20)27(30(40)31(38)41)29(39)22-11-15-25(35)16-12-22/h1-17,28,39H,18-19H2/b29-27+
• InChIKey: KKFZHYCCUOJYKF-ORIPQNMZSA-N
• XLogP: 7.83
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.15
LogP ≤ 5	7.83
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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6170807) is (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3)s2)C(c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc(F)cc1.

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

The InChIKey is KKFZHYCCUOJYKF-ORIPQNMZSA-N. The full InChI is InChI=1S/C33H23ClFN3O4S2/c34-24-13-9-21(10-14-24)19-43-33-37-36-32(44-33)38-28(23-7-4-8-26(17-23)42-18-20-5-2-1-3-6-20)27(30(40)31(38)41)29(39)22-11-15-25(35)16-12-22/h1-17,28,39H,18-19H2/b29-27+.

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

(4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 644.15 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6170807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).