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

C35H28FN3O5S2 — CID 4699436

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

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4699436) has the molecular formula C35H28FN3O5S2 and a molecular weight of 653.76 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-(4-methoxyphenyl)pyrrolidine-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-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4699436
• Molecular Formula: C35H28FN3O5S2
• Molecular Weight: 653.76 g/mol
• Exact Mass: 653.15
• IUPAC Name: 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1
• InChI: InChI=1S/C35H28FN3O5S2/c1-21-7-3-4-8-24(21)19-44-27-17-13-23(14-18-27)31(40)29-30(22-11-15-26(43-2)16-12-22)39(33(42)32(29)41)34-37-38-35(46-34)45-20-25-9-5-6-10-28(25)36/h3-18,30,40H,19-20H2,1-2H3
• InChIKey: XMOVMQFKINUISX-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	7.49
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 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-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-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 4699436) is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-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-(4-methoxyphenyl)pyrrolidine-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-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)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-(4-methoxyphenyl)pyrrolidine-2,3-dione?

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

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-(4-methoxyphenyl)pyrrolidine-2,3-dione?

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 653.76 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4699436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).