[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

C21H22N2O4S — CID 8824842

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2nc(C)c(C(=O)OCC(=O)c3cc(C)n(C)c3C)s2)cc1
InChIInChI=1S/C21H22N2O4S/c1-12-10-17(14(3)23(12)4)18(24)11-27-21(25)19-13(2)22-20(28-19)15-6-8-16(26-5)9-7-15/h6-10H,11H2,1-5H3
InChIKeyHWESSNXLFXZJOW-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.12
Rot. Bonds6

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 8824842) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID8824842
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2nc(C)c(C(=O)OCC(=O)c3cc(C)n(C)c3C)s2)cc1
InChIInChI=1S/C21H22N2O4S/c1-12-10-17(14(3)23(12)4)18(24)11-27-21(25)19-13(2)22-20(28-19)15-6-8-16(26-5)9-7-15/h6-10H,11H2,1-5H3
InChIKeyHWESSNXLFXZJOW-UHFFFAOYSA-N
XLogP4.12
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenoxy)acetate
CID 7846678
[2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 24558728
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824765
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135812
[2-(2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824741
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824857
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824747
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18289007
2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 82427094
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 2479945
(4-methoxyphenyl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16578998
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824748

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 8824842) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is COc1ccc(-c2nc(C)c(C(=O)OCC(=O)c3cc(C)n(C)c3C)s2)cc1.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is HWESSNXLFXZJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-12-10-17(14(3)23(12)4)18(24)11-27-21(25)19-13(2)22-20(28-19)15-6-8-16(26-5)9-7-15/h6-10H,11H2,1-5H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8824842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).