1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate

C19H20N2O5S — CID 24671722

IUPAC1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1
InChIInChI=1S/C19H20N2O5S/c1-3-25-18(23)8-9-19(24)26-11-14-12-27-17(20-14)10-16(22)21-15-7-5-4-6-13(15)2/h4-9,12H,3,10-11H2,1-2H3,(H,21,22)/b9-8+
InChIKeyHAZGJTAMXCRQCN-CMDGGOBGSA-N
MW388.45 g/mol
LogP2.80
Rot. Bonds8

About 1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate (PubChem CID 24671722) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate
PubChem CID24671722
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1
InChIInChI=1S/C19H20N2O5S/c1-3-25-18(23)8-9-19(24)26-11-14-12-27-17(20-14)10-16(22)21-15-7-5-4-6-13(15)2/h4-9,12H,3,10-11H2,1-2H3,(H,21,22)/b9-8+
InChIKeyHAZGJTAMXCRQCN-CMDGGOBGSA-N
XLogP2.80
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate 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

Ethyl 2-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]acetate
CID 24685980
Anithiactin A
CID 71081197
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(benzenesulfonamido)propanoate
CID 16281361
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate
CID 24981001
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 24981080
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 25161612
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)sulfanylacetate
CID 25161837
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 25162348
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylbutanoate
CID 25162399
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 25162496
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 25162690
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate
CID 25163172

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate (CID 24671722) is 1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1.
What is the InChIKey of 1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate?
The InChIKey is HAZGJTAMXCRQCN-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-3-25-18(23)8-9-19(24)26-11-14-12-27-17(20-14)10-16(22)21-15-7-5-4-6-13(15)2/h4-9,12H,3,10-11H2,1-2H3,(H,21,22)/b9-8+.
What are the key properties of 1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate has a molecular weight of 388.45 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 24671722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).