2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C25H17F3N2O3S2 — CID 126264468

About 2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126264468) has the molecular formula C25H17F3N2O3S2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126264468
• Molecular Formula: C25H17F3N2O3S2
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.06
• IUPAC Name: 2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: O=C(COc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1)Nc1ccccc1
• InChI: InChI=1S/C25H17F3N2O3S2/c26-25(27,28)17-5-4-8-19(14-17)30-23(32)21(35-24(30)34)13-16-9-11-20(12-10-16)33-15-22(31)29-18-6-2-1-3-7-18/h1-14H,15H2,(H,29,31)/b21-13-
• InChIKey: VXZIBZPFQYEODN-BKUYFWCQSA-N
• XLogP: 6.13
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	6.13
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-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 126264468) is 2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is O=C(COc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1)Nc1ccccc1.

What is the InChIKey of 2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The InChIKey is VXZIBZPFQYEODN-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H17F3N2O3S2/c26-25(27,28)17-5-4-8-19(14-17)30-23(32)21(35-24(30)34)13-16-9-11-20(12-10-16)33-15-22(31)29-18-6-2-1-3-7-18/h1-14H,15H2,(H,29,31)/b21-13-.

What are the key properties of 2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 514.55 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126264468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).