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

C29H28N2O3S2 — CID 126262012

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

2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126262012) has the molecular formula C29H28N2O3S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126262012
• Molecular Formula: C29H28N2O3S2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4c(C)cc(C)cc4C)cc3)SC2=S)c(C)c1
• InChI: InChI=1S/C29H28N2O3S2/c1-17-6-11-24(19(3)12-17)31-28(33)25(36-29(31)35)15-22-7-9-23(10-8-22)34-16-26(32)30-27-20(4)13-18(2)14-21(27)5/h6-15H,16H2,1-5H3,(H,30,32)/b25-15-
• InChIKey: LFRBSQPCCSTYFL-MYYYXRDXSA-N
• XLogP: 6.65
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	6.65
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-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (CID 126262012) is 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide is Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4c(C)cc(C)cc4C)cc3)SC2=S)c(C)c1.

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

The InChIKey is LFRBSQPCCSTYFL-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H28N2O3S2/c1-17-6-11-24(19(3)12-17)31-28(33)25(36-29(31)35)15-22-7-9-23(10-8-22)34-16-26(32)30-27-20(4)13-18(2)14-21(27)5/h6-15H,16H2,1-5H3,(H,30,32)/b25-15-.

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

2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-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 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126262012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).