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

C30H31N3O4S2 — CID 126231926

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

2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126231926) has the molecular formula C30H31N3O4S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126231926
• Molecular Formula: C30H31N3O4S2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.18
• IUPAC Name: 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C30H31N3O4S2/c1-6-36-26-16-21(10-15-25(26)37-18-28(34)31-24-9-7-8-19(2)20(24)3)17-27-29(35)33(30(38)39-27)23-13-11-22(12-14-23)32(4)5/h7-17H,6,18H2,1-5H3,(H,31,34)/b27-17-
• InChIKey: KODGDYPTDPHSGR-PKAZHMFMSA-N
• XLogP: 6.19
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	6.19
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-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide (CID 126231926) is 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)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-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide?

The canonical SMILES for 2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide is CCOc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1C.

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

The InChIKey is KODGDYPTDPHSGR-PKAZHMFMSA-N. The full InChI is InChI=1S/C30H31N3O4S2/c1-6-36-26-16-21(10-15-25(26)37-18-28(34)31-24-9-7-8-19(2)20(24)3)17-27-29(35)33(30(38)39-27)23-13-11-22(12-14-23)32(4)5/h7-17H,6,18H2,1-5H3,(H,31,34)/b27-17-.

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

2-[4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 561.73 g/mol, XLogP of 6.19, 9 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-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126231926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).