3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one

C13H11N3O5S — CID 1239094

About 3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one

3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 1239094) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is 3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 1239094
• Molecular Formula: C13H11N3O5S
• Molecular Weight: 321.31 g/mol
• Exact Mass: 321.04
• IUPAC Name: 3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: C/N=C1/SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1C
• InChI: InChI=1S/C13H11N3O5S/c1-14-13-15(2)12(17)11(22-13)4-7-3-9-10(21-6-20-9)5-8(7)16(18)19/h3-5H,6H2,1-2H3/b11-4?,14-13+
• InChIKey: VISXSUREQUFGII-CYILSXDKSA-N
• XLogP: 1.86
• TPSA: 94.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.31
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one (CID 1239094) is 3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one is C/N=C1/SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1C.

What is the InChIKey of 3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is VISXSUREQUFGII-CYILSXDKSA-N. The full InChI is InChI=1S/C13H11N3O5S/c1-14-13-15(2)12(17)11(22-13)4-7-3-9-10(21-6-20-9)5-8(7)16(18)19/h3-5H,6H2,1-2H3/b11-4?,14-13+.

What are the key properties of 3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?

3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 321.31 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1239094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).