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

C30H28N4O3S2 — CID 5159544

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

5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 5159544) has the molecular formula C30H28N4O3S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 5159544
• Molecular Formula: C30H28N4O3S2
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.16
• IUPAC Name: 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-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)c4ccncc4)C3c3ccc(C(C)(C)C)cc3)s2)cc1
• InChI: InChI=1S/C30H28N4O3S2/c1-18-5-7-19(8-6-18)17-38-29-33-32-28(39-29)34-24(20-9-11-22(12-10-20)30(2,3)4)23(26(36)27(34)37)25(35)21-13-15-31-16-14-21/h5-16,24,35H,17H2,1-4H3
• InChIKey: VUEOEFGMIBEHRC-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	6.46
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 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 5159544) is 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-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)c4ccncc4)C3c3ccc(C(C)(C)C)cc3)s2)cc1.

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

The InChIKey is VUEOEFGMIBEHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3S2/c1-18-5-7-19(8-6-18)17-38-29-33-32-28(39-29)34-24(20-9-11-22(12-10-20)30(2,3)4)23(26(36)27(34)37)25(35)21-13-15-31-16-14-21/h5-16,24,35H,17H2,1-4H3.

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

5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 556.71 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 5159544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).