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

C18H20N2O3S — CID 24671721

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1
InChIInChI=1S/C18H20N2O3S/c1-12(2)8-18(22)23-10-14-11-24-17(19-14)9-16(21)20-15-7-5-4-6-13(15)3/h4-8,11H,9-10H2,1-3H3,(H,20,21)
InChIKeyKNOKQUMOCIQGNV-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.64
Rot. Bonds6

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

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylbut-2-enoate (PubChem CID 24671721) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylbut-2-enoate
PubChem CID24671721
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1
InChIInChI=1S/C18H20N2O3S/c1-12(2)8-18(22)23-10-14-11-24-17(19-14)9-16(21)20-15-7-5-4-6-13(15)3/h4-8,11H,9-10H2,1-3H3,(H,20,21)
InChIKeyKNOKQUMOCIQGNV-UHFFFAOYSA-N
XLogP3.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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 2,4,6-trimethylbenzoate
CID 24818322
[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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylbut-2-enoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylbut-2-enoate (CID 24671721) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylbut-2-enoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylbut-2-enoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylbut-2-enoate is CC(C)=CC(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylbut-2-enoate?
The InChIKey is KNOKQUMOCIQGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12(2)8-18(22)23-10-14-11-24-17(19-14)9-16(21)20-15-7-5-4-6-13(15)3/h4-8,11H,9-10H2,1-3H3,(H,20,21).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylbut-2-enoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylbut-2-enoate has a molecular weight of 344.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylbut-2-enoate is sourced from PubChem (CID 24671721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).