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

C29H28N2O3S2 — CID 126260784

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

2-[3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126260784) has the molecular formula C29H28N2O3S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-[3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126260784
• Molecular Formula: C29H28N2O3S2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-[3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: Cc1cc(C)c(NC(=O)COc2cccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c2)c(C)c1
• InChI: InChI=1S/C29H28N2O3S2/c1-19-14-20(2)27(21(3)15-19)30-26(32)18-34-24-11-7-10-23(16-24)17-25-28(33)31(29(35)36-25)13-12-22-8-5-4-6-9-22/h4-11,14-17H,12-13,18H2,1-3H3,(H,30,32)/b25-17-
• InChIKey: XVTHWOICPXCGTI-UQQQWYQISA-N
• XLogP: 6.07
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	6.07
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-[3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (CID 126260784) is 2-[3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)COc2cccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c2)c(C)c1.

What is the InChIKey of 2-[3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is XVTHWOICPXCGTI-UQQQWYQISA-N. The full InChI is InChI=1S/C29H28N2O3S2/c1-19-14-20(2)27(21(3)15-19)30-26(32)18-34-24-11-7-10-23(16-24)17-25-28(33)31(29(35)36-25)13-12-22-8-5-4-6-9-22/h4-11,14-17H,12-13,18H2,1-3H3,(H,30,32)/b25-17-.

What are the key properties of 2-[3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?

2-[3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 516.69 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126260784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).