[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate

C23H22N2O6S — CID 71953736

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(C=C(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c2ccccc2)c1
InChIInChI=1S/C23H22N2O6S/c1-30-18-9-5-6-16(12-18)13-19(17-7-3-2-4-8-17)22(28)31-14-20(26)24-10-11-25-21(27)15-32-23(25)29/h2-9,12-13H,10-11,14-15H2,1H3,(H,24,26)
InChIKeyOLKNPSXJLADJPI-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.59
Rot. Bonds9

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 71953736) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID71953736
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(C=C(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c2ccccc2)c1
InChIInChI=1S/C23H22N2O6S/c1-30-18-9-5-6-16(12-18)13-19(17-7-3-2-4-8-17)22(28)31-14-20(26)24-10-11-25-21(27)15-32-23(25)29/h2-9,12-13H,10-11,14-15H2,1H3,(H,24,26)
InChIKeyOLKNPSXJLADJPI-UHFFFAOYSA-N
XLogP2.59
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 3291781
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methoxybenzoate
CID 2091957
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 7860674
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882664
(2-oxo-2-piperidin-1-ylethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 71953731
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 4831135
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 8004505
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7775542
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 4831398
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 4834788
(2-chlorophenyl)methyl (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 2435461
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235609

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate (CID 71953736) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate is COc1cccc(C=C(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c2ccccc2)c1.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is OLKNPSXJLADJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-30-18-9-5-6-16(12-18)13-19(17-7-3-2-4-8-17)22(28)31-14-20(26)24-10-11-25-21(27)15-32-23(25)29/h2-9,12-13H,10-11,14-15H2,1H3,(H,24,26).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 454.50 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 71953736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).