(5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H19FN2O4S2 — CID 50872434

About (5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50872434) has the molecular formula C21H19FN2O4S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is (5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50872434
• Molecular Formula: C21H19FN2O4S2
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.08
• IUPAC Name: (5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)(C)N1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)SC1=S
• InChI: InChI=1S/C21H19FN2O4S2/c1-21(2,3)23-19(25)18(30-20(23)29)11-14-10-16(24(26)27)8-9-17(14)28-12-13-4-6-15(22)7-5-13/h4-11H,12H2,1-3H3/b18-11+
• InChIKey: GBFMMTXZUPCITP-WOJGMQOQSA-N
• XLogP: 5.31
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50872434) is (5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)(C)N1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)SC1=S.

What is the InChIKey of (5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GBFMMTXZUPCITP-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H19FN2O4S2/c1-21(2,3)23-19(25)18(30-20(23)29)11-14-10-16(24(26)27)8-9-17(14)28-12-13-4-6-15(22)7-5-13/h4-11H,12H2,1-3H3/b18-11+.

What are the key properties of (5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 446.53 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-tert-butyl-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50872434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).