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

C19H15N3O5S — CID 135504910

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

2-(4-ethylphenyl)imino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135504910) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-(4-ethylphenyl)imino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethylphenyl)imino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135504910
• Molecular Formula: C19H15N3O5S
• Molecular Weight: 397.41 g/mol
• Exact Mass: 397.07
• IUPAC Name: 2-(4-ethylphenyl)imino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/N=C2\NC(=O)C(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)S2)cc1
• InChI: InChI=1S/C19H15N3O5S/c1-2-11-3-5-13(6-4-11)20-19-21-18(23)17(28-19)8-12-7-15-16(27-10-26-15)9-14(12)22(24)25/h3-9H,2,10H2,1H3,(H,20,21,23)
• InChIKey: BJKQRVVLQQAABP-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.41
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
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 2-(4-ethylphenyl)imino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-ethylphenyl)imino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one (CID 135504910) is 2-(4-ethylphenyl)imino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(4-ethylphenyl)imino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)C(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)S2)cc1.

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

The InChIKey is BJKQRVVLQQAABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S/c1-2-11-3-5-13(6-4-11)20-19-21-18(23)17(28-19)8-12-7-15-16(27-10-26-15)9-14(12)22(24)25/h3-9H,2,10H2,1H3,(H,20,21,23).

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

2-(4-ethylphenyl)imino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 397.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylphenyl)imino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135504910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).