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

C28H26N2O6S2 — CID 126243002

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

2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide (PubChem CID 126243002) has the molecular formula C28H26N2O6S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 126243002
• Molecular Formula: C28H26N2O6S2
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.12
• IUPAC Name: 2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCC(=O)Nc1cccc(OC)c1
• InChI: InChI=1S/C28H26N2O6S2/c1-4-35-24-14-18(8-13-23(24)36-17-26(31)29-19-6-5-7-22(16-19)34-3)15-25-27(32)30(28(37)38-25)20-9-11-21(33-2)12-10-20/h5-16H,4,17H2,1-3H3,(H,29,31)/b25-15-
• InChIKey: HGEJQVZYZCLCMM-MYYYXRDXSA-N
• XLogP: 5.53
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide (CID 126243002) is 2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide is CCOc1cc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCC(=O)Nc1cccc(OC)c1.

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

The InChIKey is HGEJQVZYZCLCMM-MYYYXRDXSA-N. The full InChI is InChI=1S/C28H26N2O6S2/c1-4-35-24-14-18(8-13-23(24)36-17-26(31)29-19-6-5-7-22(16-19)34-3)15-25-27(32)30(28(37)38-25)20-9-11-21(33-2)12-10-20/h5-16H,4,17H2,1-3H3,(H,29,31)/b25-15-.

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

2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide has a molecular weight of 550.66 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 126243002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).