6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide

C21H19F3N2O3S2 — CID 16630864

About 6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide

6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide (PubChem CID 16630864) has the molecular formula C21H19F3N2O3S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide
• PubChem CID: 16630864
• Molecular Formula: C21H19F3N2O3S2
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.08
• IUPAC Name: 6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide
• SMILES: O=C(CCCCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H19F3N2O3S2/c22-21(23,24)14-6-4-7-15(12-14)25-18(27)9-2-1-3-10-26-19(28)17(31-20(26)30)13-16-8-5-11-29-16/h4-8,11-13H,1-3,9-10H2,(H,25,27)/b17-13-
• InChIKey: UOAWZZQBFWNJLE-LGMDPLHJSA-N
• XLogP: 5.70
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide?

The IUPAC name of 6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide (CID 16630864) is 6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide.

What is the SMILES notation for 6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide?

The canonical SMILES for 6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide is O=C(CCCCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide?

The InChIKey is UOAWZZQBFWNJLE-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H19F3N2O3S2/c22-21(23,24)14-6-4-7-15(12-14)25-18(27)9-2-1-3-10-26-19(28)17(31-20(26)30)13-16-8-5-11-29-16/h4-8,11-13H,1-3,9-10H2,(H,25,27)/b17-13-.

What are the key properties of 6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide?

6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide has a molecular weight of 468.52 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide is sourced from PubChem (CID 16630864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).