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

C25H15Cl2F3N2O3S2 — CID 126246636

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

N-(3,4-dichlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126246636) has the molecular formula C25H15Cl2F3N2O3S2 and a molecular weight of 583.44 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126246636
• Molecular Formula: C25H15Cl2F3N2O3S2
• Molecular Weight: 583.44 g/mol
• Exact Mass: 581.99
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: O=C(COc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H15Cl2F3N2O3S2/c26-19-9-6-16(12-20(19)27)31-22(33)13-35-18-7-4-14(5-8-18)10-21-23(34)32(24(36)37-21)17-3-1-2-15(11-17)25(28,29)30/h1-12H,13H2,(H,31,33)/b21-10-
• InChIKey: PUCIFIOYTPDSOF-FBHDLOMBSA-N
• XLogP: 7.44
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.44
LogP ≤ 5	7.44
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 N-(3,4-dichlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126246636) is N-(3,4-dichlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is O=C(COc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is PUCIFIOYTPDSOF-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H15Cl2F3N2O3S2/c26-19-9-6-16(12-20(19)27)31-22(33)13-35-18-7-4-14(5-8-18)10-21-23(34)32(24(36)37-21)17-3-1-2-15(11-17)25(28,29)30/h1-12H,13H2,(H,31,33)/b21-10-.

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

N-(3,4-dichlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 583.44 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126246636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).