(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C27H19ClFN3O3S2 — CID 18815194

About (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-methylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 18815194) has the molecular formula C27H19ClFN3O3S2 and a molecular weight of 552.05 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18815194
• Molecular Formula: C27H19ClFN3O3S2
• Molecular Weight: 552.05 g/mol
• Exact Mass: 551.05
• IUPAC Name: (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1
• InChI: InChI=1S/C27H19ClFN3O3S2/c1-15-6-8-16(9-7-15)22-21(23(33)17-10-12-19(28)13-11-17)24(34)25(35)32(22)26-30-31-27(37-26)36-14-18-4-2-3-5-20(18)29/h2-13,22,33H,14H2,1H3/b23-21-
• InChIKey: OMFGOVWRFHIADY-LNVKXUELSA-N
• XLogP: 6.56
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.05
LogP ≤ 5	6.56
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)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 18815194) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1.

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

The InChIKey is OMFGOVWRFHIADY-LNVKXUELSA-N. The full InChI is InChI=1S/C27H19ClFN3O3S2/c1-15-6-8-16(9-7-15)22-21(23(33)17-10-12-19(28)13-11-17)24(34)25(35)32(22)26-30-31-27(37-26)36-14-18-4-2-3-5-20(18)29/h2-13,22,33H,14H2,1H3/b23-21-.

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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 552.05 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18815194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).