[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate

C23H24N2O3S — CID 8991954

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C)cc3C)cs2)cc1
InChIInChI=1S/C23H24N2O3S/c1-5-17-7-9-18(10-8-17)22-25-20(13-29-22)23(27)28-16(4)21(26)24-19-11-6-14(2)12-15(19)3/h6-13,16H,5H2,1-4H3,(H,24,26)/t16-/m0/s1
InChIKeyLSNAWICLWANYIR-INIZCTEOSA-N
MW408.52 g/mol
LogP5.17
Rot. Bonds6

About [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 8991954) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID8991954
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C)cc3C)cs2)cc1
InChIInChI=1S/C23H24N2O3S/c1-5-17-7-9-18(10-8-17)22-25-20(13-29-22)23(27)28-16(4)21(26)24-19-11-6-14(2)12-15(19)3/h6-13,16H,5H2,1-4H3,(H,24,26)/t16-/m0/s1
InChIKeyLSNAWICLWANYIR-INIZCTEOSA-N
XLogP5.17
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8991980
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838083
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 46625527
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659523
[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 39967446
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 18092196
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310493
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737167
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 55392818
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736678
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 11934034
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9136024

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (CID 8991954) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is CCc1ccc(-c2nc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C)cc3C)cs2)cc1.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is LSNAWICLWANYIR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-5-17-7-9-18(10-8-17)22-25-20(13-29-22)23(27)28-16(4)21(26)24-19-11-6-14(2)12-15(19)3/h6-13,16H,5H2,1-4H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8991954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).