2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one

C18H13NO3S — CID 706849

IUPAC2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C18H13NO3S/c20-18-16-10-3-4-11-17(16)23(21,22)19(18)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2
InChIKeyLOBPVRSJGPRVFC-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.18
Rot. Bonds2

About 2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 706849) has the molecular formula C18H13NO3S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID706849
Molecular FormulaC18H13NO3S
Molecular Weight323.37 g/mol
Exact Mass323.06
IUPAC Name2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C18H13NO3S/c20-18-16-10-3-4-11-17(16)23(21,22)19(18)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2
InChIKeyLOBPVRSJGPRVFC-UHFFFAOYSA-N
XLogP3.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 706849) is 2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1cccc2ccccc12.
What is the InChIKey of 2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is LOBPVRSJGPRVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S/c20-18-16-10-3-4-11-17(16)23(21,22)19(18)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2.
What are the key properties of 2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 323.37 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 706849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).