7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C16H23N3O2S — CID 136924341

IUPAC7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)(C)c1ccc2c(c1)S(=O)(=O)N/C(=N/C1CCCC1)N2
InChIInChI=1S/C16H23N3O2S/c1-16(2,3)11-8-9-13-14(10-11)22(20,21)19-15(18-13)17-12-6-4-5-7-12/h8-10,12H,4-7H2,1-3H3,(H2,17,18,19)
InChIKeyHAFNPKKTIQEWIZ-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.99
Rot. Bonds1

About 7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 136924341) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID136924341
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)(C)c1ccc2c(c1)S(=O)(=O)N/C(=N/C1CCCC1)N2
InChIInChI=1S/C16H23N3O2S/c1-16(2,3)11-8-9-13-14(10-11)22(20,21)19-15(18-13)17-12-6-4-5-7-12/h8-10,12H,4-7H2,1-3H3,(H2,17,18,19)
InChIKeyHAFNPKKTIQEWIZ-UHFFFAOYSA-N
XLogP2.99
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-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 7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 136924341) is 7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is CC(C)(C)c1ccc2c(c1)S(=O)(=O)N/C(=N/C1CCCC1)N2.
What is the InChIKey of 7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is HAFNPKKTIQEWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-16(2,3)11-8-9-13-14(10-11)22(20,21)19-15(18-13)17-12-6-4-5-7-12/h8-10,12H,4-7H2,1-3H3,(H2,17,18,19).
What are the key properties of 7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 321.45 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-N-cyclopentyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 136924341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).