2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide

C31H29N3O5S2 — CID 3500234

About 2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 3500234) has the molecular formula C31H29N3O5S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is 2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 3500234
• Molecular Formula: C31H29N3O5S2
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.15
• IUPAC Name: 2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide
• SMILES: COc1ccc(CCN2C(=O)C(=C3C(=O)N(CC(=O)Nc4c(C)cccc4C)c4ccccc43)SC2=S)cc1OC
• InChI: InChI=1S/C31H29N3O5S2/c1-18-8-7-9-19(2)27(18)32-25(35)17-34-22-11-6-5-10-21(22)26(29(34)36)28-30(37)33(31(40)41-28)15-14-20-12-13-23(38-3)24(16-20)39-4/h5-13,16H,14-15,17H2,1-4H3,(H,32,35)
• InChIKey: GOLXMGQXUFYRAD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	5.12
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-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 3500234) is 2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide?

The canonical SMILES for 2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide is COc1ccc(CCN2C(=O)C(=C3C(=O)N(CC(=O)Nc4c(C)cccc4C)c4ccccc43)SC2=S)cc1OC.

What is the InChIKey of 2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide?

The InChIKey is GOLXMGQXUFYRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5S2/c1-18-8-7-9-19(2)27(18)32-25(35)17-34-22-11-6-5-10-21(22)26(29(34)36)28-30(37)33(31(40)41-28)15-14-20-12-13-23(38-3)24(16-20)39-4/h5-13,16H,14-15,17H2,1-4H3,(H,32,35).

What are the key properties of 2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide?

2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 587.72 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 3500234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).