ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate

C17H22N2O4S — CID 45145426

IUPACethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1cs/c(=N\c2ccc(OCC)cc2)n1CCO
InChIInChI=1S/C17H22N2O4S/c1-3-22-15-7-5-13(6-8-15)18-17-19(9-10-20)14(12-24-17)11-16(21)23-4-2/h5-8,12,20H,3-4,9-11H2,1-2H3/b18-17-
InChIKeyAVKVQGNGZAPGMU-ZCXUNETKSA-N
MW350.44 g/mol
LogP2.28
Rot. Bonds8

About ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate (PubChem CID 45145426) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate
PubChem CID45145426
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1cs/c(=N\c2ccc(OCC)cc2)n1CCO
InChIInChI=1S/C17H22N2O4S/c1-3-22-15-7-5-13(6-8-15)18-17-19(9-10-20)14(12-24-17)11-16(21)23-4-2/h5-8,12,20H,3-4,9-11H2,1-2H3/b18-17-
InChIKeyAVKVQGNGZAPGMU-ZCXUNETKSA-N
XLogP2.28
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate
CID 4107243
ethyl 2-[3-(2-hydroxyethyl)-2-phenylimino-1,3-thiazol-4-yl]acetate
CID 45148706
2-[2-(4-ethoxyphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]ethanol
CID 138392628
2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24956127
2-[4-(4-chlorophenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethanol
CID 979063
2-[2-(4-chlorophenyl)imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]ethanol
CID 51370288
ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate
CID 7303173
ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate
CID 7615008
3-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]propan-1-ol
CID 3512885
3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol
CID 2716833
ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate
CID 7614984
4-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-imine
CID 1037728

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate (CID 45145426) is ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1cs/c(=N\c2ccc(OCC)cc2)n1CCO.
What is the InChIKey of ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is AVKVQGNGZAPGMU-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-3-22-15-7-5-13(6-8-15)18-17-19(9-10-20)14(12-24-17)11-16(21)23-4-2/h5-8,12,20H,3-4,9-11H2,1-2H3/b18-17-.
What are the key properties of ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 350.44 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 45145426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).