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

C28H25ClN2O4S2 — CID 126235529

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

2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 126235529) has the molecular formula C28H25ClN2O4S2 and a molecular weight of 553.11 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-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-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
• PubChem CID: 126235529
• Molecular Formula: C28H25ClN2O4S2
• Molecular Weight: 553.11 g/mol
• Exact Mass: 552.09
• IUPAC Name: 2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-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(C)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C28H25ClN2O4S2/c1-16-5-6-18(3)22(11-16)30-26(32)15-35-23-10-8-19(12-24(23)34-4)13-25-27(33)31(28(36)37-25)20-9-7-17(2)21(29)14-20/h5-14H,15H2,1-4H3,(H,30,32)/b25-13-
• InChIKey: NMRHVCHOJLNODK-MXAYSNPKSA-N
• XLogP: 6.70
• 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	553.11
LogP ≤ 5	6.70
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-chloro-4-methylphenyl)-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-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide (CID 126235529) is 2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-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-chloro-4-methylphenyl)-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-chloro-4-methylphenyl)-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(C)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cc(C)ccc1C.

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

The InChIKey is NMRHVCHOJLNODK-MXAYSNPKSA-N. The full InChI is InChI=1S/C28H25ClN2O4S2/c1-16-5-6-18(3)22(11-16)30-26(32)15-35-23-10-8-19(12-24(23)34-4)13-25-27(33)31(28(36)37-25)20-9-7-17(2)21(29)14-20/h5-14H,15H2,1-4H3,(H,30,32)/b25-13-.

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

2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 553.11 g/mol, XLogP of 6.70, 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-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126235529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).