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

C16H20N2O4S — CID 4107243

IUPACethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1cs/c(=N\c2ccc(OC)cc2)n1CCO
InChIInChI=1S/C16H20N2O4S/c1-3-22-15(20)10-13-11-23-16(18(13)8-9-19)17-12-4-6-14(21-2)7-5-12/h4-7,11,19H,3,8-10H2,1-2H3/b17-16-
InChIKeyROZVHPBZVAQZAT-MSUUIHNZSA-N
MW336.41 g/mol
LogP1.89
Rot. Bonds7

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

ethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate (PubChem CID 4107243) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate
PubChem CID4107243
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nameethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1cs/c(=N\c2ccc(OC)cc2)n1CCO
InChIInChI=1S/C16H20N2O4S/c1-3-22-15(20)10-13-11-23-16(18(13)8-9-19)17-12-4-6-14(21-2)7-5-12/h4-7,11,19H,3,8-10H2,1-2H3/b17-16-
InChIKeyROZVHPBZVAQZAT-MSUUIHNZSA-N
XLogP1.89
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate (CID 4107243) is ethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1cs/c(=N\c2ccc(OC)cc2)n1CCO.
What is the InChIKey of ethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate?
The InChIKey is ROZVHPBZVAQZAT-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-3-22-15(20)10-13-11-23-16(18(13)8-9-19)17-12-4-6-14(21-2)7-5-12/h4-7,11,19H,3,8-10H2,1-2H3/b17-16-.
What are the key properties of ethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate?
ethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate has a molecular weight of 336.41 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 4107243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).