(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C38H28FN3O4S2 — CID 6027696

About (4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6027696) has the molecular formula C38H28FN3O4S2 and a molecular weight of 673.79 g/mol. Its IUPAC name is (4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6027696
• Molecular Formula: C38H28FN3O4S2
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.15
• IUPAC Name: (4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)C2c2ccc(OCc3ccccc3)cc2)cc1F
• InChI: InChI=1S/C38H28FN3O4S2/c1-23-14-15-27(20-31(23)39)34(43)32-33(26-16-18-29(19-17-26)46-21-24-8-3-2-4-9-24)42(36(45)35(32)44)37-40-41-38(48-37)47-22-28-12-7-11-25-10-5-6-13-30(25)28/h2-20,33,43H,21-22H2,1H3/b34-32+
• InChIKey: GRKKFSXBBNJPJU-NWBJSICCSA-N
• XLogP: 8.64
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	8.64
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-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6027696) is (4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)C2c2ccc(OCc3ccccc3)cc2)cc1F.

What is the InChIKey of (4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is GRKKFSXBBNJPJU-NWBJSICCSA-N. The full InChI is InChI=1S/C38H28FN3O4S2/c1-23-14-15-27(20-31(23)39)34(43)32-33(26-16-18-29(19-17-26)46-21-24-8-3-2-4-9-24)42(36(45)35(32)44)37-40-41-38(48-37)47-22-28-12-7-11-25-10-5-6-13-30(25)28/h2-20,33,43H,21-22H2,1H3/b34-32+.

What are the key properties of (4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 673.79 g/mol, XLogP of 8.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6027696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).