[2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C21H19ClN2O3S — CID 55392987

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)OCC(=O)NC(C)c1ccccc1
InChIInChI=1S/C21H19ClN2O3S/c1-13(15-7-4-3-5-8-15)23-18(25)12-27-21(26)19-14(2)24-20(28-19)16-9-6-10-17(22)11-16/h3-11,13H,12H2,1-2H3,(H,23,25)
InChIKeyJUMHJFVRHUIMFA-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.81
Rot. Bonds6

About [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55392987) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55392987
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)OCC(=O)NC(C)c1ccccc1
InChIInChI=1S/C21H19ClN2O3S/c1-13(15-7-4-3-5-8-15)23-18(25)12-27-21(26)19-14(2)24-20(28-19)16-9-6-10-17(22)11-16/h3-11,13H,12H2,1-2H3,(H,23,25)
InChIKeyJUMHJFVRHUIMFA-UHFFFAOYSA-N
XLogP4.81
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721046
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 55391741
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721356
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749846
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-(carbamoylamino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721088
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 33097544
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 55427714
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9064912
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736731
4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 9123977

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 55392987) is [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2cccc(Cl)c2)sc1C(=O)OCC(=O)NC(C)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JUMHJFVRHUIMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-13(15-7-4-3-5-8-15)23-18(25)12-27-21(26)19-14(2)24-20(28-19)16-9-6-10-17(22)11-16/h3-11,13H,12H2,1-2H3,(H,23,25).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 414.91 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55392987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).