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

C28H26N2O4S2 — CID 126268716

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

N-(2,6-dimethylphenyl)-2-[4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126268716) has the molecular formula C28H26N2O4S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126268716
• Molecular Formula: C28H26N2O4S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.13
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4c(C)cccc4C)cc3)SC2=S)cc1
• InChI: InChI=1S/C28H26N2O4S2/c1-4-33-22-14-10-21(11-15-22)30-27(32)24(36-28(30)35)16-20-8-12-23(13-9-20)34-17-25(31)29-26-18(2)6-5-7-19(26)3/h5-16H,4,17H2,1-3H3,(H,29,31)/b24-16-
• InChIKey: FTWYIRSBFVUKOM-JLPGSUDCSA-N
• XLogP: 6.13
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	6.13
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-[4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126268716) is N-(2,6-dimethylphenyl)-2-[4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4c(C)cccc4C)cc3)SC2=S)cc1.

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

The InChIKey is FTWYIRSBFVUKOM-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H26N2O4S2/c1-4-33-22-14-10-21(11-15-22)30-27(32)24(36-28(30)35)16-20-8-12-23(13-9-20)34-17-25(31)29-26-18(2)6-5-7-19(26)3/h5-16H,4,17H2,1-3H3,(H,29,31)/b24-16-.

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

N-(2,6-dimethylphenyl)-2-[4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 518.66 g/mol, XLogP of 6.13, 8 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-[4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126268716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).