N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine

C14H20N2O3S — CID 136818972

IUPACN-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCC(C)COCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H20N2O3S/c1-11(2)10-19-9-5-8-15-14-12-6-3-4-7-13(12)20(17,18)16-14/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,15,16)
InChIKeyVTLBERQGFOTPTG-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.79
Rot. Bonds6

About N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 136818972) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID136818972
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCC(C)COCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H20N2O3S/c1-11(2)10-19-9-5-8-15-14-12-6-3-4-7-13(12)20(17,18)16-14/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,15,16)
InChIKeyVTLBERQGFOTPTG-UHFFFAOYSA-N
XLogP1.79
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 136818972) is N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine is CC(C)COCCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is VTLBERQGFOTPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11(2)10-19-9-5-8-15-14-12-6-3-4-7-13(12)20(17,18)16-14/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,15,16).
What are the key properties of N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 296.39 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 136818972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).