6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one

C12H12N4O3S — CID 62388646

IUPAC6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one
SMILESNc1ccc2c(c1)S(=O)(=O)N(CCn1cccn1)C2=O
InChIInChI=1S/C12H12N4O3S/c13-9-2-3-10-11(8-9)20(18,19)16(12(10)17)7-6-15-5-1-4-14-15/h1-5,8H,6-7,13H2
InChIKeyORKKRUIRWONXMM-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.31
Rot. Bonds3

About 6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one

6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one (PubChem CID 62388646) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one
PubChem CID62388646
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one
SMILESNc1ccc2c(c1)S(=O)(=O)N(CCn1cccn1)C2=O
InChIInChI=1S/C12H12N4O3S/c13-9-2-3-10-11(8-9)20(18,19)16(12(10)17)7-6-15-5-1-4-14-15/h1-5,8H,6-7,13H2
InChIKeyORKKRUIRWONXMM-UHFFFAOYSA-N
XLogP0.31
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one (CID 62388646) is 6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one is Nc1ccc2c(c1)S(=O)(=O)N(CCn1cccn1)C2=O.
What is the InChIKey of 6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one?
The InChIKey is ORKKRUIRWONXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c13-9-2-3-10-11(8-9)20(18,19)16(12(10)17)7-6-15-5-1-4-14-15/h1-5,8H,6-7,13H2.
What are the key properties of 6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one?
6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one has a molecular weight of 292.32 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,1-dioxo-2-(2-pyrazol-1-ylethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 62388646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).