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

C28H27N3O4S2 — CID 126254056

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

2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126254056) has the molecular formula C28H27N3O4S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126254056
• Molecular Formula: C28H27N3O4S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.14
• IUPAC Name: 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H27N3O4S2/c1-18-7-5-6-8-22(18)29-26(32)17-35-23-14-9-19(15-24(23)34-4)16-25-27(33)31(28(36)37-25)21-12-10-20(11-13-21)30(2)3/h5-16H,17H2,1-4H3,(H,29,32)/b25-16-
• InChIKey: DGHLBIUHIFULAL-XYGWBWBKSA-N
• XLogP: 5.49
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126254056) is 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C.

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

The InChIKey is DGHLBIUHIFULAL-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H27N3O4S2/c1-18-7-5-6-8-22(18)29-26(32)17-35-23-14-9-19(15-24(23)34-4)16-25-27(33)31(28(36)37-25)21-12-10-20(11-13-21)30(2)3/h5-16H,17H2,1-4H3,(H,29,32)/b25-16-.

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

2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 533.68 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126254056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).