1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate

C19H24N2O5S — CID 3282802

IUPAC1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate
SMILESCCOC(=O)C(CC)(CCC(=O)OC)c1csc(Nc2ccccc2O)n1
InChIInChI=1S/C19H24N2O5S/c1-4-19(17(24)26-5-2,11-10-16(23)25-3)15-12-27-18(21-15)20-13-8-6-7-9-14(13)22/h6-9,12,22H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyGZGBFOLWQQCHDZ-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.76
Rot. Bonds9

About 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate

1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate (PubChem CID 3282802) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate
PubChem CID3282802
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate
SMILESCCOC(=O)C(CC)(CCC(=O)OC)c1csc(Nc2ccccc2O)n1
InChIInChI=1S/C19H24N2O5S/c1-4-19(17(24)26-5-2,11-10-16(23)25-3)15-12-27-18(21-15)20-13-8-6-7-9-14(13)22/h6-9,12,22H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyGZGBFOLWQQCHDZ-UHFFFAOYSA-N
XLogP3.76
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate (CID 3282802) is 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate is CCOC(=O)C(CC)(CCC(=O)OC)c1csc(Nc2ccccc2O)n1.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate?
The InChIKey is GZGBFOLWQQCHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-4-19(17(24)26-5-2,11-10-16(23)25-3)15-12-27-18(21-15)20-13-8-6-7-9-14(13)22/h6-9,12,22H,4-5,10-11H2,1-3H3,(H,20,21).
What are the key properties of 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate?
1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate has a molecular weight of 392.48 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate is sourced from PubChem (CID 3282802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).