ethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate

C18H20N2O4S — CID 47074172

IUPACethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate
SMILESC=CCN(C(=O)C(C)Oc1ccccc1)c1nc(C(=O)OCC)cs1
InChIInChI=1S/C18H20N2O4S/c1-4-11-20(18-19-15(12-25-18)17(22)23-5-2)16(21)13(3)24-14-9-7-6-8-10-14/h4,6-10,12-13H,1,5,11H2,2-3H3
InChIKeyJJDHLKWIZBRRKM-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.31
Rot. Bonds8

About ethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate

ethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 47074172) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID47074172
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Nameethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate
SMILESC=CCN(C(=O)C(C)Oc1ccccc1)c1nc(C(=O)OCC)cs1
InChIInChI=1S/C18H20N2O4S/c1-4-11-20(18-19-15(12-25-18)17(22)23-5-2)16(21)13(3)24-14-9-7-6-8-10-14/h4,6-10,12-13H,1,5,11H2,2-3H3
InChIKeyJJDHLKWIZBRRKM-UHFFFAOYSA-N
XLogP3.31
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[methyl(propan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 80567825
2-(3-fluorophenoxy)-N-phenyl-N-prop-2-enylpropanamide
CID 78852544
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135989
ethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate
CID 135354127
(2S)-2-phenoxy-N,N-bis(prop-2-enyl)butanamide
CID 40579720
(2S)-N-ethyl-2-phenoxy-N-phenylpropanamide
CID 670227
ethyl 2-[2-(4-methoxyphenoxy)propanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55504650
ethyl 2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylate
CID 80569603
ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate
CID 4874446
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
2-phenoxy-N-[2-[N-(2-phenoxypropanoyl)anilino]ethyl]-N-phenylpropanamide
CID 4940214
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate (CID 47074172) is ethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate is C=CCN(C(=O)C(C)Oc1ccccc1)c1nc(C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is JJDHLKWIZBRRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-4-11-20(18-19-15(12-25-18)17(22)23-5-2)16(21)13(3)24-14-9-7-6-8-10-14/h4,6-10,12-13H,1,5,11H2,2-3H3.
What are the key properties of ethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-phenoxypropanoyl(prop-2-enyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 47074172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).