4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C33H26N4O4S2 — CID 5189049

About 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5189049) has the molecular formula C33H26N4O4S2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5189049
• Molecular Formula: C33H26N4O4S2
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.14
• IUPAC Name: 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C(O)c4ccncc4)C3c3ccc(OCc4ccccc4)cc3)s2)cc1
• InChI: InChI=1S/C33H26N4O4S2/c1-21-7-9-23(10-8-21)20-42-33-36-35-32(43-33)37-28(27(30(39)31(37)40)29(38)25-15-17-34-18-16-25)24-11-13-26(14-12-24)41-19-22-5-3-2-4-6-22/h2-18,28,38H,19-20H2,1H3
• InChIKey: TXNVVAXRCJTHBP-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	6.74
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 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 5189049) is 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C(O)c4ccncc4)C3c3ccc(OCc4ccccc4)cc3)s2)cc1.

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

The InChIKey is TXNVVAXRCJTHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O4S2/c1-21-7-9-23(10-8-21)20-42-33-36-35-32(43-33)37-28(27(30(39)31(37)40)29(38)25-15-17-34-18-16-25)24-11-13-26(14-12-24)41-19-22-5-3-2-4-6-22/h2-18,28,38H,19-20H2,1H3.

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

4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 606.73 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5189049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).