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

C31H29N3O7S2 — CID 3670848

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

N-(2,4-dimethoxyphenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (PubChem CID 3670848) has the molecular formula C31H29N3O7S2 and a molecular weight of 619.72 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
• PubChem CID: 3670848
• Molecular Formula: C31H29N3O7S2
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.14
• IUPAC Name: N-(2,4-dimethoxyphenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)C(=C3SC(=S)N(CCc4ccc(OC)c(OC)c4)C3=O)c3ccccc32)c(OC)c1
• InChI: InChI=1S/C31H29N3O7S2/c1-38-19-10-11-21(24(16-19)40-3)32-26(35)17-34-22-8-6-5-7-20(22)27(29(34)36)28-30(37)33(31(42)43-28)14-13-18-9-12-23(39-2)25(15-18)41-4/h5-12,15-16H,13-14,17H2,1-4H3,(H,32,35)
• InChIKey: MLHGGBMKFMUBEV-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (CID 3670848) is N-(2,4-dimethoxyphenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

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

The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)C(=C3SC(=S)N(CCc4ccc(OC)c(OC)c4)C3=O)c3ccccc32)c(OC)c1.

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

The InChIKey is MLHGGBMKFMUBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O7S2/c1-38-19-10-11-21(24(16-19)40-3)32-26(35)17-34-22-8-6-5-7-20(22)27(29(34)36)28-30(37)33(31(42)43-28)14-13-18-9-12-23(39-2)25(15-18)41-4/h5-12,15-16H,13-14,17H2,1-4H3,(H,32,35).

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

N-(2,4-dimethoxyphenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide has a molecular weight of 619.72 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 3670848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).