(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H23FN2OS2 — CID 50867655

About (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50867655) has the molecular formula C21H23FN2OS2 and a molecular weight of 402.56 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50867655
• Molecular Formula: C21H23FN2OS2
• Molecular Weight: 402.56 g/mol
• Exact Mass: 402.12
• IUPAC Name: (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2cc3c(cc2F)N(CC)C(C)(C)C=C3C)SC1=S
• InChI: InChI=1S/C21H23FN2OS2/c1-6-8-23-19(25)18(27-20(23)26)10-14-9-15-13(3)12-21(4,5)24(7-2)17(15)11-16(14)22/h6,9-12H,1,7-8H2,2-5H3/b18-10+
• InChIKey: FWNOJVSQMAOKOJ-VCHYOVAHSA-N
• XLogP: 5.23
• TPSA: 23.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50867655) is (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2cc3c(cc2F)N(CC)C(C)(C)C=C3C)SC1=S.

What is the InChIKey of (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FWNOJVSQMAOKOJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H23FN2OS2/c1-6-8-23-19(25)18(27-20(23)26)10-14-9-15-13(3)12-21(4,5)24(7-2)17(15)11-16(14)22/h6,9-12H,1,7-8H2,2-5H3/b18-10+.

What are the key properties of (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 402.56 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50867655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).