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

C29H24N4O4S2 — CID 6295354

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

(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6295354) has the molecular formula C29H24N4O4S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6295354
• Molecular Formula: C29H24N4O4S2
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.12
• IUPAC Name: (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1
• InChI: InChI=1S/C29H24N4O4S2/c1-3-16-37-22-10-8-20(9-11-22)24-23(25(34)21-12-14-30-15-13-21)26(35)27(36)33(24)28-31-32-29(39-28)38-17-19-6-4-18(2)5-7-19/h3-15,24,34H,1,16-17H2,2H3/b25-23+
• InChIKey: XCLSGUYLJAKMJP-WJTDDFOZSA-N
• XLogP: 5.72
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	5.72
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': 'isolated_alkene', '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(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 6295354) is (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1.

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

The InChIKey is XCLSGUYLJAKMJP-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H24N4O4S2/c1-3-16-37-22-10-8-20(9-11-22)24-23(25(34)21-12-14-30-15-13-21)26(35)27(36)33(24)28-31-32-29(39-28)38-17-19-6-4-18(2)5-7-19/h3-15,24,34H,1,16-17H2,2H3/b25-23+.

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

(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 556.67 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6295354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).