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

C31H29N3O6S2 — CID 3666167

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

2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 3666167) has the molecular formula C31H29N3O6S2 and a molecular weight of 603.72 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-(4-ethoxyphenyl)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-(4-ethoxyphenyl)acetamide
• PubChem CID: 3666167
• Molecular Formula: C31H29N3O6S2
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.15
• IUPAC Name: 2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)C(=C3SC(=S)N(CCc4ccc(OC)c(OC)c4)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C31H29N3O6S2/c1-4-40-21-12-10-20(11-13-21)32-26(35)18-34-23-8-6-5-7-22(23)27(29(34)36)28-30(37)33(31(41)42-28)16-15-19-9-14-24(38-2)25(17-19)39-3/h5-14,17H,4,15-16,18H2,1-3H3,(H,32,35)
• InChIKey: IWDZFXHWFIDKTJ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-ethoxyphenyl)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-(4-ethoxyphenyl)acetamide (CID 3666167) is 2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-ethoxyphenyl)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-(4-ethoxyphenyl)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-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)C(=C3SC(=S)N(CCc4ccc(OC)c(OC)c4)C3=O)c3ccccc32)cc1.

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-(4-ethoxyphenyl)acetamide?

The InChIKey is IWDZFXHWFIDKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6S2/c1-4-40-21-12-10-20(11-13-21)32-26(35)18-34-23-8-6-5-7-22(23)27(29(34)36)28-30(37)33(31(41)42-28)16-15-19-9-14-24(38-2)25(17-19)39-3/h5-14,17H,4,15-16,18H2,1-3H3,(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-(4-ethoxyphenyl)acetamide?

2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 603.72 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 3666167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).