[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

C22H20N2O4S — CID 9135989

IUPAC[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESC=CCN(C(=O)COC(=O)c1csc(-c2ccc(OC)cc2)n1)c1ccccc1
InChIInChI=1S/C22H20N2O4S/c1-3-13-24(17-7-5-4-6-8-17)20(25)14-28-22(26)19-15-29-21(23-19)16-9-11-18(27-2)12-10-16/h3-12,15H,1,13-14H2,2H3
InChIKeyQOZYQGWFOVEFNG-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.19
Rot. Bonds8

About [2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 9135989) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID9135989
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESC=CCN(C(=O)COC(=O)c1csc(-c2ccc(OC)cc2)n1)c1ccccc1
InChIInChI=1S/C22H20N2O4S/c1-3-13-24(17-7-5-4-6-8-17)20(25)14-28-22(26)19-15-29-21(23-19)16-9-11-18(27-2)12-10-16/h3-12,15H,1,13-14H2,2H3
InChIKeyQOZYQGWFOVEFNG-UHFFFAOYSA-N
XLogP4.19
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.19
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

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 26971242
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824295
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837872
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27142395
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 35492895
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135151
prop-2-enyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 165153448
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 35492892
3-(4-methoxyphenyl)-N-phenyl-N-prop-2-enylpropanamide
CID 52564357
2-ethoxyethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 86914535
(2-bromophenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135775
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135003

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (CID 9135989) is [2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is C=CCN(C(=O)COC(=O)c1csc(-c2ccc(OC)cc2)n1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is QOZYQGWFOVEFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-3-13-24(17-7-5-4-6-8-17)20(25)14-28-22(26)19-15-29-21(23-19)16-9-11-18(27-2)12-10-16/h3-12,15H,1,13-14H2,2H3.
What are the key properties of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 9135989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).