[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C25H24N2O4S — CID 25162496

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1
InChIInChI=1S/C25H24N2O4S/c1-3-14-30-21-11-8-19(9-12-21)10-13-25(29)31-16-20-17-32-24(26-20)15-23(28)27-22-7-5-4-6-18(22)2/h3-13,17H,1,14-16H2,2H3,(H,27,28)/b13-10+
InChIKeyZJSPMCSZNOZLNE-JLHYYAGUSA-N
MW448.54 g/mol
LogP4.95
Rot. Bonds10

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 25162496) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID25162496
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1
InChIInChI=1S/C25H24N2O4S/c1-3-14-30-21-11-8-19(9-12-21)10-13-25(29)31-16-20-17-32-24(26-20)15-23(28)27-22-7-5-4-6-18(22)2/h3-13,17H,1,14-16H2,2H3,(H,27,28)/b13-10+
InChIKeyZJSPMCSZNOZLNE-JLHYYAGUSA-N
XLogP4.95
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyphenyl)-2-{2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl}acetamide
CID 16015502
[2-[2-(4-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate
CID 4791518
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16245966
3-[2-(4-Methoxyphenyl)-1,3-thiazol-4-yl]-1,2-dihydroquinolin-2-one
CID 22638602
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
CID 24819686
N-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1472598
N-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1472610
N-(3,4-dimethylphenyl)-2-{2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl}acetamide
CID 16015478
N-(3,5-dimethylphenyl)-2-{2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl}acetamide
CID 16015480
N-(4-chlorophenyl)-2-{2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl}acetamide
CID 16015508
[2-[2-(4-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 16279412
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 24817952

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 25162496) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is ZJSPMCSZNOZLNE-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-3-14-30-21-11-8-19(9-12-21)10-13-25(29)31-16-20-17-32-24(26-20)15-23(28)27-22-7-5-4-6-18(22)2/h3-13,17H,1,14-16H2,2H3,(H,27,28)/b13-10+.
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 448.54 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 25162496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).