(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H20F4N2O2S3 — CID 58643576

About (5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58643576) has the molecular formula C22H20F4N2O2S3 and a molecular weight of 516.61 g/mol. Its IUPAC name is (5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 58643576
• Molecular Formula: C22H20F4N2O2S3
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.06
• IUPAC Name: (5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)SC(=S)N1CCCN1CCOCC1
• InChI: InChI=1S/C22H20F4N2O2S3/c23-18-3-2-14(11-17(18)22(24,25)26)15-10-16(32-13-15)12-19-20(29)28(21(31)33-19)5-1-4-27-6-8-30-9-7-27/h2-3,10-13H,1,4-9H2/b19-12-
• InChIKey: MOHAJPSWICYSIW-UNOMPAQXSA-N
• XLogP: 5.50
• TPSA: 32.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	5.50
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58643576) is (5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)SC(=S)N1CCCN1CCOCC1.

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

The InChIKey is MOHAJPSWICYSIW-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H20F4N2O2S3/c23-18-3-2-14(11-17(18)22(24,25)26)15-10-16(32-13-15)12-19-20(29)28(21(31)33-19)5-1-4-27-6-8-30-9-7-27/h2-3,10-13H,1,4-9H2/b19-12-.

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

(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 516.61 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58643576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).