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

C29H28N2O4S2 — CID 126273201

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

N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126273201) has the molecular formula C29H28N2O4S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126273201
• Molecular Formula: C29H28N2O4S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.15
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C29H28N2O4S2/c1-19-8-7-9-20(2)27(19)30-26(32)18-35-23-13-12-22(16-24(23)34-3)17-25-28(33)31(29(36)37-25)15-14-21-10-5-4-6-11-21/h4-13,16-17H,14-15,18H2,1-3H3,(H,30,32)/b25-17-
• InChIKey: RODJSDBQVPKCMA-UQQQWYQISA-N
• XLogP: 5.77
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.77
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 N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126273201) is N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)ccc1OCC(=O)Nc1c(C)cccc1C.

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

The InChIKey is RODJSDBQVPKCMA-UQQQWYQISA-N. The full InChI is InChI=1S/C29H28N2O4S2/c1-19-8-7-9-20(2)27(19)30-26(32)18-35-23-13-12-22(16-24(23)34-3)17-25-28(33)31(29(36)37-25)15-14-21-10-5-4-6-11-21/h4-13,16-17H,14-15,18H2,1-3H3,(H,30,32)/b25-17-.

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

N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 532.69 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126273201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).