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

C27H21F3N2O4S2 — CID 126251689

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

2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 126251689) has the molecular formula C27H21F3N2O4S2 and a molecular weight of 558.60 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 126251689
• Molecular Formula: C27H21F3N2O4S2
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.09
• IUPAC Name: 2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H21F3N2O4S2/c1-16-6-9-20(10-7-16)32-25(34)23(38-26(32)37)13-17-8-11-21(22(12-17)35-2)36-15-24(33)31-19-5-3-4-18(14-19)27(28,29)30/h3-14H,15H2,1-2H3,(H,31,33)/b23-13-
• InChIKey: UWSWRJLRBRUYAY-QRVIBDJDSA-N
• XLogP: 6.45
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 126251689) is 2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is UWSWRJLRBRUYAY-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H21F3N2O4S2/c1-16-6-9-20(10-7-16)32-25(34)23(38-26(32)37)13-17-8-11-21(22(12-17)35-2)36-15-24(33)31-19-5-3-4-18(14-19)27(28,29)30/h3-14H,15H2,1-2H3,(H,31,33)/b23-13-.

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

2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 558.60 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126251689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).