(5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one

C20H14F3NO2S2 — CID 71681391

About (5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one

(5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one (PubChem CID 71681391) has the molecular formula C20H14F3NO2S2 and a molecular weight of 421.47 g/mol. Its IUPAC name is (5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one
• PubChem CID: 71681391
• Molecular Formula: C20H14F3NO2S2
• Molecular Weight: 421.47 g/mol
• Exact Mass: 421.04
• IUPAC Name: (5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1NC(=S)S/C1=C\C=C\c1ccccc1OCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H14F3NO2S2/c21-20(22,23)15-9-3-1-7-14(15)12-26-16-10-4-2-6-13(16)8-5-11-17-18(25)24-19(27)28-17/h1-11H,12H2,(H,24,25,27)/b8-5+,17-11-
• InChIKey: PZXCMMVSPKFNTM-GZZPHGLASA-N
• XLogP: 5.33
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.47
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
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)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one (CID 71681391) is (5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\C=C\c1ccccc1OCc1ccccc1C(F)(F)F.

What is the InChIKey of (5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one?

The InChIKey is PZXCMMVSPKFNTM-GZZPHGLASA-N. The full InChI is InChI=1S/C20H14F3NO2S2/c21-20(22,23)15-9-3-1-7-14(15)12-26-16-10-4-2-6-13(16)8-5-11-17-18(25)24-19(27)28-17/h1-11H,12H2,(H,24,25,27)/b8-5+,17-11-.

What are the key properties of (5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one?

(5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one has a molecular weight of 421.47 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-sulfanylidene-5-[(E)-3-[2-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 71681391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).