[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

C22H22N2O4S — CID 8824750

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2nc(C)c(C(=O)OCC(=O)Nc3cccc(C)c3C)s2)cc1
InChIInChI=1S/C22H22N2O4S/c1-13-6-5-7-18(14(13)2)24-19(25)12-28-22(26)20-15(3)23-21(29-20)16-8-10-17(27-4)11-9-16/h5-11H,12H2,1-4H3,(H,24,25)
InChIKeyFOLKOLXMXFSXLL-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.54
Rot. Bonds6

About [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 8824750) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID8824750
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2nc(C)c(C(=O)OCC(=O)Nc3cccc(C)c3C)s2)cc1
InChIInChI=1S/C22H22N2O4S/c1-13-6-5-7-18(14(13)2)24-19(25)12-28-22(26)20-15(3)23-21(29-20)16-8-10-17(27-4)11-9-16/h5-11H,12H2,1-4H3,(H,24,25)
InChIKeyFOLKOLXMXFSXLL-UHFFFAOYSA-N
XLogP4.54
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824741
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824765
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724414
[2-(2-fluoroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512198
[2-(2-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837680
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660048
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824857
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824755
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methoxybenzoate
CID 7862075
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824949
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23915587
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837717

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 8824750) is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is COc1ccc(-c2nc(C)c(C(=O)OCC(=O)Nc3cccc(C)c3C)s2)cc1.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FOLKOLXMXFSXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-13-6-5-7-18(14(13)2)24-19(25)12-28-22(26)20-15(3)23-21(29-20)16-8-10-17(27-4)11-9-16/h5-11H,12H2,1-4H3,(H,24,25).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8824750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).