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

C26H20Cl2N2O3S2 — CID 126260969

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

2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 126260969) 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-(2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 126260969
• 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-(2,6-dimethylphenyl)acetamide
• SMILES: Cc1cccc(C)c1NC(=O)COc1cccc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1
• InChI: InChI=1S/C26H20Cl2N2O3S2/c1-15-5-3-6-16(2)24(15)29-23(31)14-33-19-8-4-7-17(11-19)12-22-25(32)30(26(34)35-22)18-9-10-20(27)21(28)13-18/h3-13H,14H2,1-2H3,(H,29,31)/b22-12-
• InChIKey: GAKLCQXFADKNAL-UUYOSTAYSA-N
• XLogP: 7.03
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	7.03
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-(2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,6-dimethylphenyl)acetamide (CID 126260969) is 2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)acetamide?

The canonical SMILES for 2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)COc1cccc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1.

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

The InChIKey is GAKLCQXFADKNAL-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O3S2/c1-15-5-3-6-16(2)24(15)29-23(31)14-33-19-8-4-7-17(11-19)12-22-25(32)30(26(34)35-22)18-9-10-20(27)21(28)13-18/h3-13H,14H2,1-2H3,(H,29,31)/b22-12-.

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-(2,6-dimethylphenyl)acetamide?

2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 543.50 g/mol, XLogP of 7.03, 6 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-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 126260969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).