3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

C26H18F6N4O4S4 — CID 6184155

About 3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 6184155) has the molecular formula C26H18F6N4O4S4 and a molecular weight of 692.71 g/mol. Its IUPAC name is 3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 6184155
• Molecular Formula: C26H18F6N4O4S4
• Molecular Weight: 692.71 g/mol
• Exact Mass: 692.01
• IUPAC Name: 3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
• SMILES: O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)SC1=S)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H18F6N4O4S4/c27-25(28,29)13-3-1-5-15(11-13)33-17(37)7-9-35-21(39)19(43-23(35)41)20-22(40)36(24(42)44-20)10-8-18(38)34-16-6-2-4-14(12-16)26(30,31)32/h1-6,11-12H,7-10H2,(H,33,37)(H,34,38)/b20-19+
• InChIKey: DBTVOHFAGOOREP-FMQUCBEESA-N
• XLogP: 6.01
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.71
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 6184155) is 3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for 3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for 3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)SC1=S)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?

The InChIKey is DBTVOHFAGOOREP-FMQUCBEESA-N. The full InChI is InChI=1S/C26H18F6N4O4S4/c27-25(28,29)13-3-1-5-15(11-13)33-17(37)7-9-35-21(39)19(43-23(35)41)20-22(40)36(24(42)44-20)10-8-18(38)34-16-6-2-4-14(12-16)26(30,31)32/h1-6,11-12H,7-10H2,(H,33,37)(H,34,38)/b20-19+.

What are the key properties of 3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?

3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 692.71 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 6184155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).