1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one

C15H19NO3S — CID 7365110

IUPAC1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one
SMILESCCCCC(=O)N1CCS[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO3S/c1-2-3-4-14(17)16-7-8-20-15(16)11-5-6-12-13(9-11)19-10-18-12/h5-6,9,15H,2-4,7-8,10H2,1H3/t15-/m0/s1
InChIKeyMREGCNSEOCSCNR-HNNXBMFYSA-N
MW293.39 g/mol
LogP3.18
Rot. Bonds4

About 1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one

1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one (PubChem CID 7365110) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one
PubChem CID7365110
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one
SMILESCCCCC(=O)N1CCS[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO3S/c1-2-3-4-14(17)16-7-8-20-15(16)11-5-6-12-13(9-11)19-10-18-12/h5-6,9,15H,2-4,7-8,10H2,1H3/t15-/m0/s1
InChIKeyMREGCNSEOCSCNR-HNNXBMFYSA-N
XLogP3.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one
CID 7301739
1-[(2R)-2-(4-tert-butylphenyl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 7415161
[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]-phenylmethanone
CID 815703
(2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7411665
1,3-benzodioxol-5-yl-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]methanone
CID 1024177
2-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3548492
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]nonan-1-one
CID 5237084
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-methylpropan-1-one
CID 815526
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]octan-1-one
CID 4163378
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone
CID 4206772
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3256733
2-(1,3-benzodioxol-5-yl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 5114817

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one?
The IUPAC name of 1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one (CID 7365110) is 1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one.
What is the SMILES notation for 1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one?
The canonical SMILES for 1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one is CCCCC(=O)N1CCS[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one?
The InChIKey is MREGCNSEOCSCNR-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-3-4-14(17)16-7-8-20-15(16)11-5-6-12-13(9-11)19-10-18-12/h5-6,9,15H,2-4,7-8,10H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one?
1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one has a molecular weight of 293.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one is sourced from PubChem (CID 7365110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).