(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C30H26FN3O3S2 — CID 18813497

About (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 18813497) has the molecular formula C30H26FN3O3S2 and a molecular weight of 559.69 g/mol. Its IUPAC name is (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 18813497
• Molecular Formula: C30H26FN3O3S2
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.14
• IUPAC Name: (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1
• InChI: InChI=1S/C30H26FN3O3S2/c1-30(2,3)21-13-9-19(10-14-21)24-23(25(35)20-11-15-22(31)16-12-20)26(36)27(37)34(24)28-32-33-29(39-28)38-17-18-7-5-4-6-8-18/h4-16,24,35H,17H2,1-3H3/b25-23-
• InChIKey: AAIDMTKGCZIPDP-BZZOAKBMSA-N
• XLogP: 6.89
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 18813497) is (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1.

What is the InChIKey of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is AAIDMTKGCZIPDP-BZZOAKBMSA-N. The full InChI is InChI=1S/C30H26FN3O3S2/c1-30(2,3)21-13-9-19(10-14-21)24-23(25(35)20-11-15-22(31)16-12-20)26(36)27(37)34(24)28-32-33-29(39-28)38-17-18-7-5-4-6-8-18/h4-16,24,35H,17H2,1-3H3/b25-23-.

What are the key properties of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 559.69 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18813497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).