2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one

C19H15NO3S — CID 509130

IUPAC2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one
SMILESO=C1CN(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H15NO3S/c21-18-13-20(24(22,23)19-8-4-3-7-17(18)19)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11H,12-13H2
InChIKeyTVRVBUDTMISAFE-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.23
Rot. Bonds2

About 2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one

2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one (PubChem CID 509130) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one.

Molecular Properties

Compound Name2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one
PubChem CID509130
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one
SMILESO=C1CN(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H15NO3S/c21-18-13-20(24(22,23)19-8-4-3-7-17(18)19)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11H,12-13H2
InChIKeyTVRVBUDTMISAFE-UHFFFAOYSA-N
XLogP3.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one?
The IUPAC name of 2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one (CID 509130) is 2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one.
What is the SMILES notation for 2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one?
The canonical SMILES for 2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one is O=C1CN(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one?
The InChIKey is TVRVBUDTMISAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S/c21-18-13-20(24(22,23)19-8-4-3-7-17(18)19)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11H,12-13H2.
What are the key properties of 2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one?
2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one has a molecular weight of 337.40 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylmethyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one is sourced from PubChem (CID 509130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).