N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine

C13H14N4O2S — CID 136924671

IUPACN-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCn1cc(CC/N=C2\NS(=O)(=O)c3ccccc32)cn1
InChIInChI=1S/C13H14N4O2S/c1-17-9-10(8-15-17)6-7-14-13-11-4-2-3-5-12(11)20(18,19)16-13/h2-5,8-9H,6-7H2,1H3,(H,14,16)
InChIKeyARBXFOIYLLRNSX-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.70
Rot. Bonds3

About N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 136924671) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID136924671
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC NameN-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCn1cc(CC/N=C2\NS(=O)(=O)c3ccccc32)cn1
InChIInChI=1S/C13H14N4O2S/c1-17-9-10(8-15-17)6-7-14-13-11-4-2-3-5-12(11)20(18,19)16-13/h2-5,8-9H,6-7H2,1H3,(H,14,16)
InChIKeyARBXFOIYLLRNSX-UHFFFAOYSA-N
XLogP0.70
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 136924671) is N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is Cn1cc(CC/N=C2\NS(=O)(=O)c3ccccc32)cn1.
What is the InChIKey of N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is ARBXFOIYLLRNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-17-9-10(8-15-17)6-7-14-13-11-4-2-3-5-12(11)20(18,19)16-13/h2-5,8-9H,6-7H2,1H3,(H,14,16).
What are the key properties of N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 290.35 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 136924671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).