N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C23H22N2O6S2 — CID 4758243

About N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 4758243) has the molecular formula C23H22N2O6S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 4758243
• Molecular Formula: C23H22N2O6S2
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.09
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC
• InChI: InChI=1S/C23H22N2O6S2/c1-28-16-7-5-14(10-18(16)29-2)11-20-22(27)25(23(32)33-20)9-3-4-21(26)24-15-6-8-17-19(12-15)31-13-30-17/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,24,26)
• InChIKey: HMYDAFHIQFJQAV-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	4.05
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 N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 4758243) is N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is COc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The InChIKey is HMYDAFHIQFJQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S2/c1-28-16-7-5-14(10-18(16)29-2)11-20-22(27)25(23(32)33-20)9-3-4-21(26)24-15-6-8-17-19(12-15)31-13-30-17/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,24,26).

What are the key properties of N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 486.57 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 4758243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).