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

C35H28FN3O5S2 — CID 18815425

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

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18815425) has the molecular formula C35H28FN3O5S2 and a molecular weight of 653.76 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18815425
• Molecular Formula: C35H28FN3O5S2
• Molecular Weight: 653.76 g/mol
• Exact Mass: 653.15
• IUPAC Name: (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2ccc(OCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C35H28FN3O5S2/c1-2-43-26-18-14-24(15-19-26)31(40)29-30(23-12-16-27(17-13-23)44-20-22-8-4-3-5-9-22)39(33(42)32(29)41)34-37-38-35(46-34)45-21-25-10-6-7-11-28(25)36/h3-19,30,40H,2,20-21H2,1H3/b31-29-
• InChIKey: VBYVYKFMOGIGCN-YCNYHXFESA-N
• XLogP: 7.57
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	7.57
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 (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 18815425) is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2ccc(OCc3ccccc3)cc2)cc1.

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

The InChIKey is VBYVYKFMOGIGCN-YCNYHXFESA-N. The full InChI is InChI=1S/C35H28FN3O5S2/c1-2-43-26-18-14-24(15-19-26)31(40)29-30(23-12-16-27(17-13-23)44-20-22-8-4-3-5-9-22)39(33(42)32(29)41)34-37-38-35(46-34)45-21-25-10-6-7-11-28(25)36/h3-19,30,40H,2,20-21H2,1H3/b31-29-.

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

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 653.76 g/mol, XLogP of 7.57, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18815425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).