3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one

C23H19F3N2O4S2 — CID 12002406

About 3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one

3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 12002406) has the molecular formula C23H19F3N2O4S2 and a molecular weight of 508.54 g/mol. Its IUPAC name is 3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one
• PubChem CID: 12002406
• Molecular Formula: C23H19F3N2O4S2
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.07
• IUPAC Name: 3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one
• SMILES: CCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=S)NC3=O)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C23H19F3N2O4S2/c1-2-28-15(12-31-22(28)30)9-13-3-6-16(7-4-13)32-18-8-5-14(10-17(18)23(24,25)26)11-19-20(29)27-21(33)34-19/h3-8,10-11,15H,2,9,12H2,1H3,(H,27,29,33)/b19-11+
• InChIKey: GTXUCJKFMRFNFH-YBFXNURJSA-N
• XLogP: 5.37
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
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 3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one (CID 12002406) is 3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one is CCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=S)NC3=O)cc2C(F)(F)F)cc1.

What is the InChIKey of 3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one?

The InChIKey is GTXUCJKFMRFNFH-YBFXNURJSA-N. The full InChI is InChI=1S/C23H19F3N2O4S2/c1-2-28-15(12-31-22(28)30)9-13-3-6-16(7-4-13)32-18-8-5-14(10-17(18)23(24,25)26)11-19-20(29)27-21(33)34-19/h3-8,10-11,15H,2,9,12H2,1H3,(H,27,29,33)/b19-11+.

What are the key properties of 3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one?

3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 508.54 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-4-[[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 12002406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).