2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid

C24H16F3NO4S2 — CID 71816455

About 2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 71816455) has the molecular formula C24H16F3NO4S2 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 71816455
• Molecular Formula: C24H16F3NO4S2
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.05
• IUPAC Name: 2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=C\c2ccc3cc(OCc4ccc(C(F)(F)F)cc4)ccc3c2)SC1=S
• InChI: InChI=1S/C24H16F3NO4S2/c25-24(26,27)18-6-2-14(3-7-18)13-32-19-8-5-16-9-15(1-4-17(16)11-19)10-20-22(31)28(12-21(29)30)23(33)34-20/h1-11H,12-13H2,(H,29,30)/b20-10+
• InChIKey: PZNDOHUEAVPBFM-KEBDBYFISA-N
• XLogP: 5.72
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	5.72
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 71816455) is 2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\c2ccc3cc(OCc4ccc(C(F)(F)F)cc4)ccc3c2)SC1=S.

What is the InChIKey of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is PZNDOHUEAVPBFM-KEBDBYFISA-N. The full InChI is InChI=1S/C24H16F3NO4S2/c25-24(26,27)18-6-2-14(3-7-18)13-32-19-8-5-16-9-15(1-4-17(16)11-19)10-20-22(31)28(12-21(29)30)23(33)34-20/h1-11H,12-13H2,(H,29,30)/b20-10+.

What are the key properties of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 503.52 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 71816455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).