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

C26H25N3O4S2 — CID 1494142

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

2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 1494142) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 1494142
• Molecular Formula: C26H25N3O4S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.13
• IUPAC Name: 2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)ccc1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C26H25N3O4S2/c1-16-6-5-7-20(12-16)27-24(30)15-33-21-11-10-19(13-22(21)32-4)14-23-25(31)29(26(34)35-23)28-17(2)8-9-18(28)3/h5-14H,15H2,1-4H3,(H,27,30)/b23-14-
• InChIKey: JZFPVOKPFAXOLB-UCQKPKSFSA-N
• XLogP: 4.98
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide (CID 1494142) is 2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide is COc1cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)ccc1OCC(=O)Nc1cccc(C)c1.

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

The InChIKey is JZFPVOKPFAXOLB-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-16-6-5-7-20(12-16)27-24(30)15-33-21-11-10-19(13-22(21)32-4)14-23-25(31)29(26(34)35-23)28-17(2)8-9-18(28)3/h5-14H,15H2,1-4H3,(H,27,30)/b23-14-.

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

2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 507.64 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 1494142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).