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

C25H16ClF3N2O3S2 — CID 126266605

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

N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126266605) has the molecular formula C25H16ClF3N2O3S2 and a molecular weight of 549.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126266605
• Molecular Formula: C25H16ClF3N2O3S2
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.02
• IUPAC Name: N-(4-chlorophenyl)-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)cc1
• InChI: InChI=1S/C25H16ClF3N2O3S2/c26-17-6-8-18(9-7-17)30-22(32)14-34-20-10-4-15(5-11-20)12-21-23(33)31(24(35)36-21)19-3-1-2-16(13-19)25(27,28)29/h1-13H,14H2,(H,30,32)/b21-12-
• InChIKey: QGMYCDXDYJQSMT-MTJSOVHGSA-N
• XLogP: 6.78
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.00
LogP ≤ 5	6.78
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-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126266605) is N-(4-chlorophenyl)-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-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-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)cc1.

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

The InChIKey is QGMYCDXDYJQSMT-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H16ClF3N2O3S2/c26-17-6-8-18(9-7-17)30-22(32)14-34-20-10-4-15(5-11-20)12-21-23(33)31(24(35)36-21)19-3-1-2-16(13-19)25(27,28)29/h1-13H,14H2,(H,30,32)/b21-12-.

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

N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 549.00 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126266605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).