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

C27H20ClF3N2O3S2 — CID 126253295

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

2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 126253295) has the molecular formula C27H20ClF3N2O3S2 and a molecular weight of 577.05 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 126253295
• Molecular Formula: C27H20ClF3N2O3S2
• Molecular Weight: 577.05 g/mol
• Exact Mass: 576.06
• IUPAC Name: 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)SC2=S)cc1
• InChI: InChI=1S/C27H20ClF3N2O3S2/c1-2-16-6-9-20(10-7-16)33-25(35)23(38-26(33)37)13-17-8-11-22(21(28)12-17)36-15-24(34)32-19-5-3-4-18(14-19)27(29,30)31/h3-14H,2,15H2,1H3,(H,32,34)/b23-13-
• InChIKey: GJEGTIOTBNTWKB-QRVIBDJDSA-N
• XLogP: 7.34
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.05
LogP ≤ 5	7.34
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-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 126253295) is 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)SC2=S)cc1.

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

The InChIKey is GJEGTIOTBNTWKB-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H20ClF3N2O3S2/c1-2-16-6-9-20(10-7-16)33-25(35)23(38-26(33)37)13-17-8-11-22(21(28)12-17)36-15-24(34)32-19-5-3-4-18(14-19)27(29,30)31/h3-14H,2,15H2,1H3,(H,32,34)/b23-13-.

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

2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 577.05 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126253295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).