2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide

C29H28N2O4S2 — CID 126266933

About 2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide

2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126266933) has the molecular formula C29H28N2O4S2 and a molecular weight of 532.69 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-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126266933
• Molecular Formula: C29H28N2O4S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.15
• IUPAC Name: 2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1c(C)cc(C)cc1C
• InChI: InChI=1S/C29H28N2O4S2/c1-17-6-9-22(10-7-17)31-28(33)25(37-29(31)36)15-21-8-11-23(24(14-21)34-5)35-16-26(32)30-27-19(3)12-18(2)13-20(27)4/h6-15H,16H2,1-5H3,(H,30,32)/b25-15-
• InChIKey: VVOOUEYHTHBVRM-MYYYXRDXSA-N
• XLogP: 6.35
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	6.35
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-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)acetamide (CID 126266933) is 2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)acetamide is COc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1c(C)cc(C)cc1C.

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-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is VVOOUEYHTHBVRM-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H28N2O4S2/c1-17-6-9-22(10-7-17)31-28(33)25(37-29(31)36)15-21-8-11-23(24(14-21)34-5)35-16-26(32)30-27-19(3)12-18(2)13-20(27)4/h6-15H,16H2,1-5H3,(H,30,32)/b25-15-.

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-(2,4,6-trimethylphenyl)acetamide?

2-[2-methoxy-4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 532.69 g/mol, XLogP of 6.35, 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-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126266933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).