N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine

C18H24N2O3S — CID 137263025

IUPACN-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCCOC1CC(/N=C2\NS(=O)(=O)c3ccccc32)C12CCCCC2
InChIInChI=1S/C18H24N2O3S/c1-2-23-16-12-15(18(16)10-6-3-7-11-18)19-17-13-8-4-5-9-14(13)24(21,22)20-17/h4-5,8-9,15-16H,2-3,6-7,10-12H2,1H3,(H,19,20)
InChIKeyKUDCYGWEYRNLDV-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.85
Rot. Bonds3

About N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine

N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 137263025) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID137263025
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC NameN-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCCOC1CC(/N=C2\NS(=O)(=O)c3ccccc32)C12CCCCC2
InChIInChI=1S/C18H24N2O3S/c1-2-23-16-12-15(18(16)10-6-3-7-11-18)19-17-13-8-4-5-9-14(13)24(21,22)20-17/h4-5,8-9,15-16H,2-3,6-7,10-12H2,1H3,(H,19,20)
InChIKeyKUDCYGWEYRNLDV-UHFFFAOYSA-N
XLogP2.85
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine (CID 137263025) is N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine is CCOC1CC(/N=C2\NS(=O)(=O)c3ccccc32)C12CCCCC2.
What is the InChIKey of N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is KUDCYGWEYRNLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-2-23-16-12-15(18(16)10-6-3-7-11-18)19-17-13-8-4-5-9-14(13)24(21,22)20-17/h4-5,8-9,15-16H,2-3,6-7,10-12H2,1H3,(H,19,20).
What are the key properties of N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 348.47 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 137263025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).