N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide

C25H26N2O5S2 — CID 4007870

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 4007870) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 4007870
• Molecular Formula: C25H26N2O5S2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.13
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(C=c2sc(=CC(=O)C(C)(C)C)n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)s1
• InChI: InChI=1S/C25H26N2O5S2/c1-15-5-7-17(33-15)12-20-24(30)27(23(34-20)13-21(28)25(2,3)4)14-22(29)26-16-6-8-18-19(11-16)32-10-9-31-18/h5-8,11-13H,9-10,14H2,1-4H3,(H,26,29)
• InChIKey: RVQANGRMKHRKDW-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide (CID 4007870) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(C=c2sc(=CC(=O)C(C)(C)C)n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)s1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is RVQANGRMKHRKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-15-5-7-17(33-15)12-20-24(30)27(23(34-20)13-21(28)25(2,3)4)14-22(29)26-16-6-8-18-19(11-16)32-10-9-31-18/h5-8,11-13H,9-10,14H2,1-4H3,(H,26,29).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 498.63 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 4007870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).