1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone

C16H20N2O3S — CID 671964

IUPAC1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCCOc1ccc(/N=c2\sc(C(C)=O)c(C)n2CCO)cc1
InChIInChI=1S/C16H20N2O3S/c1-4-21-14-7-5-13(6-8-14)17-16-18(9-10-19)11(2)15(22-16)12(3)20/h5-8,19H,4,9-10H2,1-3H3/b17-16-
InChIKeyZZKPVPDEMLBIQQ-MSUUIHNZSA-N
MW320.41 g/mol
LogP2.68
Rot. Bonds6

About 1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 671964) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID671964
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCCOc1ccc(/N=c2\sc(C(C)=O)c(C)n2CCO)cc1
InChIInChI=1S/C16H20N2O3S/c1-4-21-14-7-5-13(6-8-14)17-16-18(9-10-19)11(2)15(22-16)12(3)20/h5-8,19H,4,9-10H2,1-3H3/b17-16-
InChIKeyZZKPVPDEMLBIQQ-MSUUIHNZSA-N
XLogP2.68
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone (CID 671964) is 1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone is CCOc1ccc(/N=c2\sc(C(C)=O)c(C)n2CCO)cc1.
What is the InChIKey of 1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is ZZKPVPDEMLBIQQ-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-21-14-7-5-13(6-8-14)17-16-18(9-10-19)11(2)15(22-16)12(3)20/h5-8,19H,4,9-10H2,1-3H3/b17-16-.
What are the key properties of 1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 320.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 671964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).