3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one

C22H24N2O3S — CID 18287605

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one
SMILESCCC1CS/C(=N\c2cccc(C)c2)N1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O3S/c1-3-18-13-28-22(23-17-6-4-5-15(2)11-17)24(18)21(25)10-8-16-7-9-19-20(12-16)27-14-26-19/h4-7,9,11-12,18H,3,8,10,13-14H2,1-2H3/b23-22-
InChIKeyGNNUXTZLSTYBGD-FCQUAONHSA-N
MW396.51 g/mol
LogP4.70
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one (PubChem CID 18287605) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one
PubChem CID18287605
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one
SMILESCCC1CS/C(=N\c2cccc(C)c2)N1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O3S/c1-3-18-13-28-22(23-17-6-4-5-15(2)11-17)24(18)21(25)10-8-16-7-9-19-20(12-16)27-14-26-19/h4-7,9,11-12,18H,3,8,10,13-14H2,1-2H3/b23-22-
InChIKeyGNNUXTZLSTYBGD-FCQUAONHSA-N
XLogP4.70
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 18278346
1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-methylphenoxy)ethanone
CID 7915971
1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-methoxyphenoxy)ethanone
CID 8780941
1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 7916000
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 94850547
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132663618
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847531
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428352
3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one
CID 31829860
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95323061
3-(1,3-benzodioxol-5-yl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 158332053

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one (CID 18287605) is 3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one is CCC1CS/C(=N\c2cccc(C)c2)N1C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one?
The InChIKey is GNNUXTZLSTYBGD-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-3-18-13-28-22(23-17-6-4-5-15(2)11-17)24(18)21(25)10-8-16-7-9-19-20(12-16)27-14-26-19/h4-7,9,11-12,18H,3,8,10,13-14H2,1-2H3/b23-22-.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one has a molecular weight of 396.51 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]propan-1-one is sourced from PubChem (CID 18287605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).