[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone

C23H27NO3S — CID 4206772

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone
SMILESCCCCCc1ccc(C(=O)N2CCSC2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H27NO3S/c1-2-3-4-5-17-6-8-18(9-7-17)22(25)24-12-15-28-23(24)19-10-11-20-21(16-19)27-14-13-26-20/h6-11,16,23H,2-5,12-15H2,1H3
InChIKeyXSBKOUFVPQKEJR-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.08
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone (PubChem CID 4206772) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone
PubChem CID4206772
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone
SMILESCCCCCc1ccc(C(=O)N2CCSC2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H27NO3S/c1-2-3-4-5-17-6-8-18(9-7-17)22(25)24-12-15-28-23(24)19-10-11-20-21(16-19)27-14-13-26-20/h6-11,16,23H,2-5,12-15H2,1H3
InChIKeyXSBKOUFVPQKEJR-UHFFFAOYSA-N
XLogP5.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.08
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

1,3-benzodioxol-5-yl-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]methanone
CID 1024177
(4-butylphenyl)-[(2R)-2-(3-chlorophenyl)-1,3-thiazolidin-3-yl]methanone
CID 7419009
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(3,5-dimethoxyphenyl)methanone
CID 5236428
(4-pentylphenyl)-[(2R)-2-thiophen-2-yl-1,3-thiazolidin-3-yl]methanone
CID 7360731
(2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7411665
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)-1,3-thiazolidine-3-carboxamide
CID 42781183
[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]-phenylmethanone
CID 815703
1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one
CID 7301739
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(3-methoxyphenyl)methanone
CID 1024182
1-[(2S)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 7365110
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone
CID 4129926
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-methylpropan-1-one
CID 815526

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone (CID 4206772) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone is CCCCCc1ccc(C(=O)N2CCSC2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone?
The InChIKey is XSBKOUFVPQKEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-2-3-4-5-17-6-8-18(9-7-17)22(25)24-12-15-28-23(24)19-10-11-20-21(16-19)27-14-13-26-20/h6-11,16,23H,2-5,12-15H2,1H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone has a molecular weight of 397.54 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(4-pentylphenyl)methanone is sourced from PubChem (CID 4206772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).