2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one

C21H24N2O5S — CID 14497329

IUPAC2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccccc1OC1CCN(CCCN2C(=O)c3ccccc3S2(=O)=O)C1
InChIInChI=1S/C21H24N2O5S/c1-27-18-8-3-4-9-19(18)28-16-11-14-22(15-16)12-6-13-23-21(24)17-7-2-5-10-20(17)29(23,25)26/h2-5,7-10,16H,6,11-15H2,1H3
InChIKeySPWJEJZSEFJDPX-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.38
Rot. Bonds7

About 2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 14497329) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID14497329
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccccc1OC1CCN(CCCN2C(=O)c3ccccc3S2(=O)=O)C1
InChIInChI=1S/C21H24N2O5S/c1-27-18-8-3-4-9-19(18)28-16-11-14-22(15-16)12-6-13-23-21(24)17-7-2-5-10-20(17)29(23,25)26/h2-5,7-10,16H,6,11-15H2,1H3
InChIKeySPWJEJZSEFJDPX-UHFFFAOYSA-N
XLogP2.38
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Related Compounds

6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide
CID 14497342
2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide
CID 14497298
2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 19382436
2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one
CID 134242858
3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propan-1-amine
CID 15624038
2-[3-(4-hydroxypiperidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 118724839
3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 19382435
2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 59144993
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14392435
3-[3-(2-methoxyphenoxy)piperidin-1-yl]propanoic acid
CID 84755639
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 19828519

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 14497329) is 2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccccc1OC1CCN(CCCN2C(=O)c3ccccc3S2(=O)=O)C1.
What is the InChIKey of 2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is SPWJEJZSEFJDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-27-18-8-3-4-9-19(18)28-16-11-14-22(15-16)12-6-13-23-21(24)17-7-2-5-10-20(17)29(23,25)26/h2-5,7-10,16H,6,11-15H2,1H3.
What are the key properties of 2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 416.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 14497329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).