1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one

C17H23NO3S — CID 7301739

IUPAC1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCS[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H23NO3S/c1-2-3-4-5-6-16(19)18-9-10-22-17(18)13-7-8-14-15(11-13)21-12-20-14/h7-8,11,17H,2-6,9-10,12H2,1H3/t17-/m1/s1
InChIKeyXPXFEJLVLWRPFF-QGZVFWFLSA-N
MW321.44 g/mol
LogP3.96
Rot. Bonds6

About 1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one

1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one (PubChem CID 7301739) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one
PubChem CID7301739
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCS[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H23NO3S/c1-2-3-4-5-6-16(19)18-9-10-22-17(18)13-7-8-14-15(11-13)21-12-20-14/h7-8,11,17H,2-6,9-10,12H2,1H3/t17-/m1/s1
InChIKeyXPXFEJLVLWRPFF-QGZVFWFLSA-N
XLogP3.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 7365110
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]octan-1-one
CID 4163378
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]nonan-1-one
CID 5237084
1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one
CID 42665401
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone
CID 4206772
[(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-[(2R)-2-(4-tert-butylphenyl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 7415161
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-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-methylpropan-1-one
CID 815526
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3256733

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one?
The IUPAC name of 1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one (CID 7301739) is 1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one.
What is the SMILES notation for 1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one?
The canonical SMILES for 1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one is CCCCCCC(=O)N1CCS[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one?
The InChIKey is XPXFEJLVLWRPFF-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-2-3-4-5-6-16(19)18-9-10-22-17(18)13-7-8-14-15(11-13)21-12-20-14/h7-8,11,17H,2-6,9-10,12H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one?
1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one has a molecular weight of 321.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one is sourced from PubChem (CID 7301739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).