(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

C23H27N3O4S — CID 55510870

IUPAC(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C23H27N3O4S/c1-3-19-7-4-5-8-21(19)24-22(27)17-25(2)23(28)14-11-18-9-12-20(13-10-18)26-15-6-16-31(26,29)30/h4-5,7-14H,3,6,15-17H2,1-2H3,(H,24,27)/b14-11+
InChIKeyQRFGPXDRDGINKS-SDNWHVSQSA-N
MW441.55 g/mol
LogP2.90
Rot. Bonds7

About (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 55510870) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID55510870
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C23H27N3O4S/c1-3-19-7-4-5-8-21(19)24-22(27)17-25(2)23(28)14-11-18-9-12-20(13-10-18)26-15-6-16-31(26,29)30/h4-5,7-14H,3,6,15-17H2,1-2H3,(H,24,27)/b14-11+
InChIKeyQRFGPXDRDGINKS-SDNWHVSQSA-N
XLogP2.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
CID 78773378
(E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide
CID 46564044
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]benzamide
CID 9488235
3-(3-chlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 78756435
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 31252618
(E)-N-(dicyclopropylmethyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
CID 49342808
(E)-N-cyclopropyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylcyclohexyl)prop-2-enamide
CID 55593949
(E)-3-(2,5-dichlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 55456685
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 134018006
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 55992486
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-piperidin-1-ylacetamide
CID 8894535
(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 34711316

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 55510870) is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is CCc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is QRFGPXDRDGINKS-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-3-19-7-4-5-8-21(19)24-22(27)17-25(2)23(28)14-11-18-9-12-20(13-10-18)26-15-6-16-31(26,29)30/h4-5,7-14H,3,6,15-17H2,1-2H3,(H,24,27)/b14-11+.
What are the key properties of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 441.55 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 55510870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).