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

C27H22Cl2N2O4S2 — CID 126245544

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

2-[4-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 126245544) has the molecular formula C27H22Cl2N2O4S2 and a molecular weight of 573.52 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
• PubChem CID: 126245544
• Molecular Formula: C27H22Cl2N2O4S2
• Molecular Weight: 573.52 g/mol
• Exact Mass: 572.04
• IUPAC Name: 2-[4-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C27H22Cl2N2O4S2/c1-15-4-5-16(2)21(10-15)30-25(32)14-35-22-9-6-17(11-23(22)34-3)12-24-26(33)31(27(36)37-24)18-7-8-19(28)20(29)13-18/h4-13H,14H2,1-3H3,(H,30,32)/b24-12-
• InChIKey: MHGXXCMGUSDPJB-MSXFZWOLSA-N
• XLogP: 7.04
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	7.04
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-[4-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide (CID 126245544) is 2-[4-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide is COc1cc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cc(C)ccc1C.

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

The InChIKey is MHGXXCMGUSDPJB-MSXFZWOLSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4S2/c1-15-4-5-16(2)21(10-15)30-25(32)14-35-22-9-6-17(11-23(22)34-3)12-24-26(33)31(27(36)37-24)18-7-8-19(28)20(29)13-18/h4-13H,14H2,1-3H3,(H,30,32)/b24-12-.

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

2-[4-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 573.52 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126245544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).