1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone

C21H20N2O3S2 — CID 41137654

IUPAC1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H20N2O3S2/c24-20(13-27-14-7-8-17-18(12-14)26-11-10-25-17)23-9-3-5-16(23)21-22-15-4-1-2-6-19(15)28-21/h1-2,4,6-8,12,16H,3,5,9-11,13H2/t16-/m1/s1
InChIKeyQILGCIWUKJPJMV-MRXNPFEDSA-N
MW412.54 g/mol
LogP4.52
Rot. Bonds4

About 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone

1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone (PubChem CID 41137654) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
PubChem CID41137654
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H20N2O3S2/c24-20(13-27-14-7-8-17-18(12-14)26-11-10-25-17)23-9-3-5-16(23)21-22-15-4-1-2-6-19(15)28-21/h1-2,4,6-8,12,16H,3,5,9-11,13H2/t16-/m1/s1
InChIKeyQILGCIWUKJPJMV-MRXNPFEDSA-N
XLogP4.52
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 41169057
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 51143357
N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25499679
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188521
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 25377303
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
1,3-benzodioxol-5-yl-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 41183194
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone
CID 17412105
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 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone (CID 41137654) is 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone is O=C(CSc1ccc2c(c1)OCCO2)N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The InChIKey is QILGCIWUKJPJMV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c24-20(13-27-14-7-8-17-18(12-14)26-11-10-25-17)23-9-3-5-16(23)21-22-15-4-1-2-6-19(15)28-21/h1-2,4,6-8,12,16H,3,5,9-11,13H2/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone has a molecular weight of 412.54 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 41137654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).