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

C24H26N2O4S2 — CID 126350736

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

2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126350736) has the molecular formula C24H26N2O4S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126350736
• Molecular Formula: C24H26N2O4S2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.13
• IUPAC Name: 2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3C)c(OCC)c2)SC1=S
• InChI: InChI=1S/C24H26N2O4S2/c1-4-12-26-23(28)21(32-24(26)31)14-17-10-11-19(20(13-17)29-5-2)30-15-22(27)25-18-9-7-6-8-16(18)3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,25,27)/b21-14+
• InChIKey: GYTSZZJNZCLFQJ-KGENOOAVSA-N
• XLogP: 5.02
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	5.02
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 2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126350736) is 2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is CCCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3C)c(OCC)c2)SC1=S.

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

The InChIKey is GYTSZZJNZCLFQJ-KGENOOAVSA-N. The full InChI is InChI=1S/C24H26N2O4S2/c1-4-12-26-23(28)21(32-24(26)31)14-17-10-11-19(20(13-17)29-5-2)30-15-22(27)25-18-9-7-6-8-16(18)3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,25,27)/b21-14+.

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

2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 470.62 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126350736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).