[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

C15H20N2O3S — CID 55507013

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)/C=C/c1csc(C)n1
InChIInChI=1S/C15H20N2O3S/c1-5-17(8-11(2)3)14(18)9-20-15(19)7-6-13-10-21-12(4)16-13/h6-7,10H,2,5,8-9H2,1,3-4H3/b7-6+
InChIKeyDWJXSJZPSDAMBX-VOTSOKGWSA-N
MW308.40 g/mol
LogP2.43
Rot. Bonds7

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (PubChem CID 55507013) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
PubChem CID55507013
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)/C=C/c1csc(C)n1
InChIInChI=1S/C15H20N2O3S/c1-5-17(8-11(2)3)14(18)9-20-15(19)7-6-13-10-21-12(4)16-13/h6-7,10H,2,5,8-9H2,1,3-4H3/b7-6+
InChIKeyDWJXSJZPSDAMBX-VOTSOKGWSA-N
XLogP2.43
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 24671230
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55328075
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55521835
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 55310214
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 42404375
ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 16604542
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 24602298
ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
CID 51310252
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8885514
(E)-N-(2-methoxyethoxy)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 79673967
ethyl (E)-3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoate
CID 15053530

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (CID 55507013) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is C=C(C)CN(CC)C(=O)COC(=O)/C=C/c1csc(C)n1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The InChIKey is DWJXSJZPSDAMBX-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-5-17(8-11(2)3)14(18)9-20-15(19)7-6-13-10-21-12(4)16-13/h6-7,10H,2,5,8-9H2,1,3-4H3/b7-6+.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate has a molecular weight of 308.40 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is sourced from PubChem (CID 55507013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).