1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione

C34H26FN3O4S2 — CID 4698667

About 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 4698667) has the molecular formula C34H26FN3O4S2 and a molecular weight of 623.73 g/mol. Its IUPAC name is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 4698667
• Molecular Formula: C34H26FN3O4S2
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.13
• IUPAC Name: 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2ccccc2)cc1
• InChI: InChI=1S/C34H26FN3O4S2/c1-21-9-5-6-12-24(21)19-42-26-17-15-23(16-18-26)30(39)28-29(22-10-3-2-4-11-22)38(32(41)31(28)40)33-36-37-34(44-33)43-20-25-13-7-8-14-27(25)35/h2-18,29,39H,19-20H2,1H3
• InChIKey: XEOWYIBNFQNTPH-UHFFFAOYSA-N
• XLogP: 7.48
• 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	623.73
LogP ≤ 5	7.48
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 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione (CID 4698667) is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione.

What is the SMILES notation for 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?

The canonical SMILES for 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2ccccc2)cc1.

What is the InChIKey of 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?

The InChIKey is XEOWYIBNFQNTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26FN3O4S2/c1-21-9-5-6-12-24(21)19-42-26-17-15-23(16-18-26)30(39)28-29(22-10-3-2-4-11-22)38(32(41)31(28)40)33-36-37-34(44-33)43-20-25-13-7-8-14-27(25)35/h2-18,29,39H,19-20H2,1H3.

What are the key properties of 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 623.73 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 4698667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).