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

C26H20Cl2N2O3S2 — CID 126265286

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

2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide (PubChem CID 126265286) has the molecular formula C26H20Cl2N2O3S2 and a molecular weight of 543.50 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide
• PubChem CID: 126265286
• Molecular Formula: C26H20Cl2N2O3S2
• Molecular Weight: 543.50 g/mol
• Exact Mass: 542.03
• IUPAC Name: 2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide
• SMILES: CCc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(c4ccc(Cl)c(Cl)c4)C3=O)c2)cc1
• InChI: InChI=1S/C26H20Cl2N2O3S2/c1-2-16-6-8-18(9-7-16)29-24(31)15-33-20-5-3-4-17(12-20)13-23-25(32)30(26(34)35-23)19-10-11-21(27)22(28)14-19/h3-14H,2,15H2,1H3,(H,29,31)/b23-13-
• InChIKey: XOSXMVCSKYIGBW-QRVIBDJDSA-N
• XLogP: 6.98
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	6.98
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-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide?

The IUPAC name of 2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide (CID 126265286) is 2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(c4ccc(Cl)c(Cl)c4)C3=O)c2)cc1.

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

The InChIKey is XOSXMVCSKYIGBW-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H20Cl2N2O3S2/c1-2-16-6-8-18(9-7-16)29-24(31)15-33-20-5-3-4-17(12-20)13-23-25(32)30(26(34)35-23)19-10-11-21(27)22(28)14-19/h3-14H,2,15H2,1H3,(H,29,31)/b23-13-.

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

2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide has a molecular weight of 543.50 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126265286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).