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

C28H21FN4O6S2 — CID 18815842

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

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 18815842) has the molecular formula C28H21FN4O6S2 and a molecular weight of 592.63 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 18815842
• Molecular Formula: C28H21FN4O6S2
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.09
• IUPAC Name: (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)C2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C28H21FN4O6S2/c1-2-39-21-12-8-17(9-13-21)24(34)22-23(18-4-3-5-20(14-18)33(37)38)32(26(36)25(22)35)27-30-31-28(41-27)40-15-16-6-10-19(29)11-7-16/h3-14,23,34H,2,15H2,1H3/b24-22-
• InChIKey: BYNZITHVDAGLTI-GYHWCHFESA-N
• XLogP: 5.90
• TPSA: 135.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 18815842) is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)C2c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is BYNZITHVDAGLTI-GYHWCHFESA-N. The full InChI is InChI=1S/C28H21FN4O6S2/c1-2-39-21-12-8-17(9-13-21)24(34)22-23(18-4-3-5-20(14-18)33(37)38)32(26(36)25(22)35)27-30-31-28(41-27)40-15-16-6-10-19(29)11-7-16/h3-14,23,34H,2,15H2,1H3/b24-22-.

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

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 592.63 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18815842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).