[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate

C23H24N2O4S — CID 24818323

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1
InChIInChI=1S/C23H24N2O4S/c1-16-7-9-19(10-8-16)28-12-11-23(27)29-14-18-15-30-22(24-18)13-21(26)25-20-6-4-3-5-17(20)2/h3-10,15H,11-14H2,1-2H3,(H,25,26)
InChIKeyQUSOQOLMDGWLPT-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.45
Rot. Bonds9

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate (PubChem CID 24818323) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate
PubChem CID24818323
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1
InChIInChI=1S/C23H24N2O4S/c1-16-7-9-19(10-8-16)28-12-11-23(27)29-14-18-15-30-22(24-18)13-21(26)25-20-6-4-3-5-17(20)2/h3-10,15H,11-14H2,1-2H3,(H,25,26)
InChIKeyQUSOQOLMDGWLPT-UHFFFAOYSA-N
XLogP4.45
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate (CID 24818323) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate is Cc1ccc(OCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate?
The InChIKey is QUSOQOLMDGWLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-16-7-9-19(10-8-16)28-12-11-23(27)29-14-18-15-30-22(24-18)13-21(26)25-20-6-4-3-5-17(20)2/h3-10,15H,11-14H2,1-2H3,(H,25,26).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate has a molecular weight of 424.52 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 24818323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).