2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one

C24H24N2O4S — CID 19382436

IUPAC2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCN1CCC(Oc2ccc3ccccc3c2)C1
InChIInChI=1S/C24H24N2O4S/c27-24-22-8-3-4-9-23(22)31(28,29)26(24)14-5-13-25-15-12-21(17-25)30-20-11-10-18-6-1-2-7-19(18)16-20/h1-4,6-11,16,21H,5,12-15,17H2
InChIKeyJHYKUAUJCWEZAS-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.53
Rot. Bonds6

About 2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 19382436) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID19382436
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCN1CCC(Oc2ccc3ccccc3c2)C1
InChIInChI=1S/C24H24N2O4S/c27-24-22-8-3-4-9-23(22)31(28,29)26(24)14-5-13-25-15-12-21(17-25)30-20-11-10-18-6-1-2-7-19(18)16-20/h1-4,6-11,16,21H,5,12-15,17H2
InChIKeyJHYKUAUJCWEZAS-UHFFFAOYSA-N
XLogP3.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 19382436) is 2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCCN1CCC(Oc2ccc3ccccc3c2)C1.
What is the InChIKey of 2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is JHYKUAUJCWEZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c27-24-22-8-3-4-9-23(22)31(28,29)26(24)14-5-13-25-15-12-21(17-25)30-20-11-10-18-6-1-2-7-19(18)16-20/h1-4,6-11,16,21H,5,12-15,17H2.
What are the key properties of 2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 436.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 19382436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).