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

C34H29N3O5S2 — CID 6191188

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

(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(5-methylfuran-2-yl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6191188) has the molecular formula C34H29N3O5S2 and a molecular weight of 623.76 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(5-methylfuran-2-yl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(5-methylfuran-2-yl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6191188
• Molecular Formula: C34H29N3O5S2
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.15
• IUPAC Name: (4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(5-methylfuran-2-yl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OCc5cccc(C)c5)cc4)C3c3ccc(C)o3)s2)cc1
• InChI: InChI=1S/C34H29N3O5S2/c1-20-7-10-23(11-8-20)19-43-34-36-35-33(44-34)37-29(27-16-9-22(3)42-27)28(31(39)32(37)40)30(38)25-12-14-26(15-13-25)41-18-24-6-4-5-21(2)17-24/h4-17,29,38H,18-19H2,1-3H3/b30-28+
• InChIKey: CWKJPOSQINFWGW-SJCQXOIGSA-N
• XLogP: 7.55
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	7.55
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 (4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(5-methylfuran-2-yl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(5-methylfuran-2-yl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 6191188) is (4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(5-methylfuran-2-yl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(5-methylfuran-2-yl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OCc5cccc(C)c5)cc4)C3c3ccc(C)o3)s2)cc1.

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

The InChIKey is CWKJPOSQINFWGW-SJCQXOIGSA-N. The full InChI is InChI=1S/C34H29N3O5S2/c1-20-7-10-23(11-8-20)19-43-34-36-35-33(44-34)37-29(27-16-9-22(3)42-27)28(31(39)32(37)40)30(38)25-12-14-26(15-13-25)41-18-24-6-4-5-21(2)17-24/h4-17,29,38H,18-19H2,1-3H3/b30-28+.

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

(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(5-methylfuran-2-yl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 623.76 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(5-methylfuran-2-yl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6191188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).