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

C23H28N2O5S — CID 38012545

IUPAC(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CCN(C)C(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)cc1OC
InChIInChI=1S/C23H28N2O5S/c1-24(15-13-19-7-11-21(29-2)22(17-19)30-3)23(26)12-8-18-5-9-20(10-6-18)25-14-4-16-31(25,27)28/h5-12,17H,4,13-16H2,1-3H3/b12-8+
InChIKeyCHCCIKSDOUOURC-XYOKQWHBSA-N
MW444.55 g/mol
LogP2.96
Rot. Bonds8

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

(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide (PubChem CID 38012545) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
PubChem CID38012545
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CCN(C)C(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)cc1OC
InChIInChI=1S/C23H28N2O5S/c1-24(15-13-19-7-11-21(29-2)22(17-19)30-3)23(26)12-8-18-5-9-20(10-6-18)25-14-4-16-31(25,27)28/h5-12,17H,4,13-16H2,1-3H3/b12-8+
InChIKeyCHCCIKSDOUOURC-XYOKQWHBSA-N
XLogP2.96
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 14237547
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 9468468
(E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 20701327
(E)-N-(dicyclopropylmethyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
CID 49342808
N-[(3,4-dimethoxyphenyl)methyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 9404185
(E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 9468467
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 55510870
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
2-(3,4-dimethoxyphenyl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 7483155
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26031654
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 31252618
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-propan-2-yl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 55992486

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide (CID 38012545) is (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide is COc1ccc(CCN(C)C(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)cc1OC.
What is the InChIKey of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide?
The InChIKey is CHCCIKSDOUOURC-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-24(15-13-19-7-11-21(29-2)22(17-19)30-3)23(26)12-8-18-5-9-20(10-6-18)25-14-4-16-31(25,27)28/h5-12,17H,4,13-16H2,1-3H3/b12-8+.
What are the key properties of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide?
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide has a molecular weight of 444.55 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 38012545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).