3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide

C12H11N3O2S — CID 565804

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide
SMILESCc1cc(C)n(C2=NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C12H11N3O2S/c1-8-7-9(2)15(13-8)12-10-5-3-4-6-11(10)18(16,17)14-12/h3-7H,1-2H3
InChIKeyMHSYGIYISFNELB-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.50
Rot. Bonds

About 3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide

3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide (PubChem CID 565804) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide
PubChem CID565804
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide
SMILESCc1cc(C)n(C2=NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C12H11N3O2S/c1-8-7-9(2)15(13-8)12-10-5-3-4-6-11(10)18(16,17)14-12/h3-7H,1-2H3
InChIKeyMHSYGIYISFNELB-UHFFFAOYSA-N
XLogP1.50
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide (CID 565804) is 3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide is Cc1cc(C)n(C2=NS(=O)(=O)c3ccccc32)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is MHSYGIYISFNELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-8-7-9(2)15(13-8)12-10-5-3-4-6-11(10)18(16,17)14-12/h3-7H,1-2H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide?
3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 261.31 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 565804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).