(5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C19H16F3NO2S2 — CID 176596880

About (5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 176596880) has the molecular formula C19H16F3NO2S2 and a molecular weight of 411.47 g/mol. Its IUPAC name is (5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 176596880
• Molecular Formula: C19H16F3NO2S2
• Molecular Weight: 411.47 g/mol
• Exact Mass: 411.06
• IUPAC Name: (5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC1=S
• InChI: InChI=1S/C19H16F3NO2S2/c1-2-3-9-23-17(24)16(27-18(23)26)11-14-7-8-15(25-14)12-5-4-6-13(10-12)19(20,21)22/h4-8,10-11H,2-3,9H2,1H3/b16-11-
• InChIKey: XASNSKWKEKJUIV-WJDWOHSUSA-N
• XLogP: 5.97
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.47
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 (5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 176596880) is (5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC1=S.

What is the InChIKey of (5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is XASNSKWKEKJUIV-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H16F3NO2S2/c1-2-3-9-23-17(24)16(27-18(23)26)11-14-7-8-15(25-14)12-5-4-6-13(10-12)19(20,21)22/h4-8,10-11H,2-3,9H2,1H3/b16-11-.

What are the key properties of (5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 411.47 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 176596880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).