3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide

C15H13NO3S — CID 706526

IUPAC3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide
SMILESCc1ccc(C)c(OC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C15H13NO3S/c1-10-7-8-11(2)13(9-10)19-15-12-5-3-4-6-14(12)20(17,18)16-15/h3-9H,1-2H3
InChIKeyZORUVVLCXXISLU-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.83
Rot. Bonds1

About 3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide

3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide (PubChem CID 706526) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide
PubChem CID706526
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide
SMILESCc1ccc(C)c(OC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C15H13NO3S/c1-10-7-8-11(2)13(9-10)19-15-12-5-3-4-6-14(12)20(17,18)16-15/h3-9H,1-2H3
InChIKeyZORUVVLCXXISLU-UHFFFAOYSA-N
XLogP2.83
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide (CID 706526) is 3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide is Cc1ccc(C)c(OC2=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is ZORUVVLCXXISLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-10-7-8-11(2)13(9-10)19-15-12-5-3-4-6-14(12)20(17,18)16-15/h3-9H,1-2H3.
What are the key properties of 3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide?
3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 287.34 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenoxy)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 706526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).