[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

C22H20N2O4S — CID 46825916

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)c2sc(-c3ccccc3)nc2C)c1
InChIInChI=1S/C22H20N2O4S/c1-13-19(29-21(23-13)16-8-5-4-6-9-16)22(27)28-15(3)20(26)24-18-11-7-10-17(12-18)14(2)25/h4-12,15H,1-3H3,(H,24,26)
InChIKeyGEMMOSYUGHTCMW-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.51
Rot. Bonds6

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 46825916) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID46825916
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)c2sc(-c3ccccc3)nc2C)c1
InChIInChI=1S/C22H20N2O4S/c1-13-19(29-21(23-13)16-8-5-4-6-9-16)22(27)28-15(3)20(26)24-18-11-7-10-17(12-18)14(2)25/h4-12,15H,1-3H3,(H,24,26)
InChIKeyGEMMOSYUGHTCMW-UHFFFAOYSA-N
XLogP4.51
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617755
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721123
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959915
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959928
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 43015341
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 43032000
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137688
(3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 75413119
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786471
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724507
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55817948

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 46825916) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2sc(-c3ccccc3)nc2C)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is GEMMOSYUGHTCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-13-19(29-21(23-13)16-8-5-4-6-9-16)22(27)28-15(3)20(26)24-18-11-7-10-17(12-18)14(2)25/h4-12,15H,1-3H3,(H,24,26).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46825916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).