2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide

C17H25IN2O3S — CID 134108977

About 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide

2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide (PubChem CID 134108977) has the molecular formula C17H25IN2O3S and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide
• PubChem CID: 134108977
• Molecular Formula: C17H25IN2O3S
• Molecular Weight: 464.37 g/mol
• Exact Mass: 464.06
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide
• SMILES: CC[N+](C)(CC)CCN1C(=O)CSC1c1ccc2c(c1)OCO2.[I-]
• InChI: InChI=1S/C17H25N2O3S.HI/c1-4-19(3,5-2)9-8-18-16(20)11-23-17(18)13-6-7-14-15(10-13)22-12-21-14;/h6-7,10,17H,4-5,8-9,11-12H2,1-3H3;1H/q+1;/p-1
• InChIKey: GMNOJJUPDMQNND-UHFFFAOYSA-M
• XLogP: -0.52
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.37
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide?

The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide (CID 134108977) is 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide.

What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide?

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide is CC[N+](C)(CC)CCN1C(=O)CSC1c1ccc2c(c1)OCO2.[I-].

What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide?

The InChIKey is GMNOJJUPDMQNND-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25N2O3S.HI/c1-4-19(3,5-2)9-8-18-16(20)11-23-17(18)13-6-7-14-15(10-13)22-12-21-14;/h6-7,10,17H,4-5,8-9,11-12H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide?

2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide has a molecular weight of 464.37 g/mol, XLogP of -0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide is sourced from PubChem (CID 134108977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).