4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate

C20H22N2O5S — CID 7851559

IUPAC4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCc1csc(N(C(C)=O)c2ccc(C)cc2C)n1
InChIInChI=1S/C20H22N2O5S/c1-5-26-18(24)8-9-19(25)27-11-16-12-28-20(21-16)22(15(4)23)17-7-6-13(2)10-14(17)3/h6-10,12H,5,11H2,1-4H3/b9-8+
InChIKeyOPTQSVSDZCCTEV-CMDGGOBGSA-N
MW402.47 g/mol
LogP3.61
Rot. Bonds7

About 4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate

4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 7851559) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID7851559
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCc1csc(N(C(C)=O)c2ccc(C)cc2C)n1
InChIInChI=1S/C20H22N2O5S/c1-5-26-18(24)8-9-19(25)27-11-16-12-28-20(21-16)22(15(4)23)17-7-6-13(2)10-14(17)3/h6-10,12H,5,11H2,1-4H3/b9-8+
InChIKeyOPTQSVSDZCCTEV-CMDGGOBGSA-N
XLogP3.61
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
CID 7797118
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550219
N-[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 55578087
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 33353092
N-[4-[(4-acetyl-2-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 55579144
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 46790863
N-(2,4-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 8557799
N-(2,4-dimethylphenyl)-N-[4-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 52728153
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420995
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825588
N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 38897729
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 27791500

Frequently Asked Questions

What is the IUPAC name of 4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate (CID 7851559) is 4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCc1csc(N(C(C)=O)c2ccc(C)cc2C)n1.
What is the InChIKey of 4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is OPTQSVSDZCCTEV-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-5-26-18(24)8-9-19(25)27-11-16-12-28-20(21-16)22(15(4)23)17-7-6-13(2)10-14(17)3/h6-10,12H,5,11H2,1-4H3/b9-8+.
What are the key properties of 4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 402.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 7851559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).