3-phenyl-1,2-benzothiazole 1,1-dioxide

C13H9NO2S — CID 902493

IUPAC3-phenyl-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C13H9NO2S/c15-17(16)12-9-5-4-8-11(12)13(14-17)10-6-2-1-3-7-10/h1-9H
InChIKeyYPLQGVAADBDXSF-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.23
Rot. Bonds1

About 3-phenyl-1,2-benzothiazole 1,1-dioxide

3-phenyl-1,2-benzothiazole 1,1-dioxide (PubChem CID 902493) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-phenyl-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-phenyl-1,2-benzothiazole 1,1-dioxide
PubChem CID902493
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name3-phenyl-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C13H9NO2S/c15-17(16)12-9-5-4-8-11(12)13(14-17)10-6-2-1-3-7-10/h1-9H
InChIKeyYPLQGVAADBDXSF-UHFFFAOYSA-N
XLogP2.23
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-phenyl-1,2-benzothiazole 1,1-dioxide (CID 902493) is 3-phenyl-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-phenyl-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-phenyl-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-phenyl-1,2-benzothiazole 1,1-dioxide?
The InChIKey is YPLQGVAADBDXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c15-17(16)12-9-5-4-8-11(12)13(14-17)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 3-phenyl-1,2-benzothiazole 1,1-dioxide?
3-phenyl-1,2-benzothiazole 1,1-dioxide has a molecular weight of 243.29 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 902493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).