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

C17H22N4O2S — CID 137266135

IUPACN-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCc1nn(C(C)(C)C)cc1C(C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H22N4O2S/c1-11(14-10-21(17(3,4)5)19-12(14)2)18-16-13-8-6-7-9-15(13)24(22,23)20-16/h6-11H,1-5H3,(H,18,20)
InChIKeyOGDFTLUSHRYCOF-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.75
Rot. Bonds2

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

N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 137266135) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID137266135
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCc1nn(C(C)(C)C)cc1C(C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H22N4O2S/c1-11(14-10-21(17(3,4)5)19-12(14)2)18-16-13-8-6-7-9-15(13)24(22,23)20-16/h6-11H,1-5H3,(H,18,20)
InChIKeyOGDFTLUSHRYCOF-UHFFFAOYSA-N
XLogP2.75
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.75
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-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 137266135) is N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is Cc1nn(C(C)(C)C)cc1C(C)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is OGDFTLUSHRYCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11(14-10-21(17(3,4)5)19-12(14)2)18-16-13-8-6-7-9-15(13)24(22,23)20-16/h6-11H,1-5H3,(H,18,20).
What are the key properties of N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 346.46 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 137266135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).