(2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one

C19H27NO3S — CID 7411665

IUPAC(2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCS[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H27NO3S/c1-3-5-6-14(4-2)18(21)20-9-12-24-19(20)15-7-8-16-17(13-15)23-11-10-22-16/h7-8,13-14,19H,3-6,9-12H2,1-2H3/t14-,19+/m1/s1
InChIKeyZHNLXSJHBIXQIT-KUHUBIRLSA-N
MW349.50 g/mol
LogP4.25
Rot. Bonds6

About (2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one

(2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one (PubChem CID 7411665) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
PubChem CID7411665
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name(2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCS[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H27NO3S/c1-3-5-6-14(4-2)18(21)20-9-12-24-19(20)15-7-8-16-17(13-15)23-11-10-22-16/h7-8,13-14,19H,3-6,9-12H2,1-2H3/t14-,19+/m1/s1
InChIKeyZHNLXSJHBIXQIT-KUHUBIRLSA-N
XLogP4.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-methylpropan-1-one
CID 815526
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone
CID 4206772
1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 7365110
1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one
CID 7301739
(2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
CID 93114988
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)-1,3-thiazolidine-3-carboxamide
CID 42781183
(2S)-1-[(2S)-2-(2,3-dichlorophenyl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7355994
(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7249096
1,3-benzodioxol-5-yl-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]methanone
CID 1024177
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(3,5-dimethoxyphenyl)methanone
CID 5236428
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 93115048
ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate
CID 1031440

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one (CID 7411665) is (2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one is CCCC[C@@H](CC)C(=O)N1CCS[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one?
The InChIKey is ZHNLXSJHBIXQIT-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-3-5-6-14(4-2)18(21)20-9-12-24-19(20)15-7-8-16-17(13-15)23-11-10-22-16/h7-8,13-14,19H,3-6,9-12H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one?
(2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one has a molecular weight of 349.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 7411665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).