(2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid

C28H36N2O9S — CID 91354117

IUPAC(2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid
SMILESCc1cc([C@@H]2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc(C)c1O.O=C(O)/C=C/COO
InChIInChI=1S/C24H30N2O5S.C4H6O4/c1-16-11-18(12-17(2)23(16)28)24-26(22(27)14-32-24)8-4-7-25(3)9-10-29-19-5-6-20-21(13-19)31-15-30-20;5-4(6)2-1-3-8-7/h5-6,11-13,24,28H,4,7-10,14-15H2,1-3H3;1-2,7H,3H2,(H,5,6)/b;2-1+/t24-;/m0./s1
InChIKeyMNGQQZFHDLESOC-DSSYAJFBSA-N
MW576.67 g/mol
LogP3.83
Rot. Bonds12

About (2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid

(2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid (PubChem CID 91354117) has the molecular formula C28H36N2O9S and a molecular weight of 576.67 g/mol. Its IUPAC name is (2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid
PubChem CID91354117
Molecular FormulaC28H36N2O9S
Molecular Weight576.67 g/mol
Exact Mass576.21
IUPAC Name(2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid
SMILESCc1cc([C@@H]2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc(C)c1O.O=C(O)/C=C/COO
InChIInChI=1S/C24H30N2O5S.C4H6O4/c1-16-11-18(12-17(2)23(16)28)24-26(22(27)14-32-24)8-4-7-25(3)9-10-29-19-5-6-20-21(13-19)31-15-30-20;5-4(6)2-1-3-8-7/h5-6,11-13,24,28H,4,7-10,14-15H2,1-3H3;1-2,7H,3H2,(H,5,6)/b;2-1+/t24-;/m0./s1
InChIKeyMNGQQZFHDLESOC-DSSYAJFBSA-N
XLogP3.83
TPSA138.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.67
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 10076415
3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one
CID 19600869
3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one
CID 54039594
2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N,N-dimethylacetamide
CID 19600875
propan-2-yl 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 54019768
(E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid
CID 62343893
2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid
CID 14098994
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one
CID 10664972
ethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]propanoate
CID 3801896
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-4-one
CID 3804922
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide
CID 134108977
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-hydroxypropyl)-1,3-thiazolidin-4-one
CID 10496167

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid?
The IUPAC name of (2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid (CID 91354117) is (2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid.
What is the SMILES notation for (2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid?
The canonical SMILES for (2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid is Cc1cc([C@@H]2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc(C)c1O.O=C(O)/C=C/COO.
What is the InChIKey of (2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid?
The InChIKey is MNGQQZFHDLESOC-DSSYAJFBSA-N. The full InChI is InChI=1S/C24H30N2O5S.C4H6O4/c1-16-11-18(12-17(2)23(16)28)24-26(22(27)14-32-24)8-4-7-25(3)9-10-29-19-5-6-20-21(13-19)31-15-30-20;5-4(6)2-1-3-8-7/h5-6,11-13,24,28H,4,7-10,14-15H2,1-3H3;1-2,7H,3H2,(H,5,6)/b;2-1+/t24-;/m0./s1.
What are the key properties of (2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid?
(2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid has a molecular weight of 576.67 g/mol, XLogP of 3.83, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(4-hydroxy-3,5-dimethylphenyl)-1,3-thiazolidin-4-one;(E)-4-hydroperoxybut-2-enoic acid is sourced from PubChem (CID 91354117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).