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

C27H21F3N2O3S2 — CID 126256567

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

N-(3,4-dimethylphenyl)-2-[3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126256567) has the molecular formula C27H21F3N2O3S2 and a molecular weight of 542.60 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126256567
• Molecular Formula: C27H21F3N2O3S2
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.09
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)c2)cc1C
• InChI: InChI=1S/C27H21F3N2O3S2/c1-16-9-10-20(11-17(16)2)31-24(33)15-35-22-8-3-5-18(12-22)13-23-25(34)32(26(36)37-23)21-7-4-6-19(14-21)27(28,29)30/h3-14H,15H2,1-2H3,(H,31,33)/b23-13-
• InChIKey: KUHGSVBZDCTNMX-QRVIBDJDSA-N
• XLogP: 6.75
• 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	542.60
LogP ≤ 5	6.75
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-dimethylphenyl)-2-[3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126256567) is N-(3,4-dimethylphenyl)-2-[3-[(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-dimethylphenyl)-2-[3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)c2)cc1C.

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

The InChIKey is KUHGSVBZDCTNMX-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H21F3N2O3S2/c1-16-9-10-20(11-17(16)2)31-24(33)15-35-22-8-3-5-18(12-22)13-23-25(34)32(26(36)37-23)21-7-4-6-19(14-21)27(28,29)30/h3-14H,15H2,1-2H3,(H,31,33)/b23-13-.

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

N-(3,4-dimethylphenyl)-2-[3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 542.60 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126256567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).