[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C20H18N2O3S — CID 42904629

IUPAC[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C20H18N2O3S/c23-20(17-12-24-15-8-2-3-9-16(15)25-17)22-11-5-7-14(22)19-21-13-6-1-4-10-18(13)26-19/h1-4,6,8-10,14,17H,5,7,11-12H2
InChIKeyIRFHVSAFAOHSOA-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.80
Rot. Bonds2

About [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 42904629) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID42904629
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C20H18N2O3S/c23-20(17-12-24-15-8-2-3-9-16(15)25-17)22-11-5-7-14(22)19-21-13-6-1-4-10-18(13)26-19/h1-4,6,8-10,14,17H,5,7,11-12H2
InChIKeyIRFHVSAFAOHSOA-UHFFFAOYSA-N
XLogP3.80
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9461678
(2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide
CID 129366387
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 41012818
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78769051
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 41321083
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 42904629) is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is O=C(C1COc2ccccc2O1)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is IRFHVSAFAOHSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-20(17-12-24-15-8-2-3-9-16(15)25-17)22-11-5-7-14(22)19-21-13-6-1-4-10-18(13)26-19/h1-4,6,8-10,14,17H,5,7,11-12H2.
What are the key properties of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 366.44 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 42904629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).