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

C21H19ClN2O3S — CID 8618549

IUPAC[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)O[C@@H](C)C(=O)NCc2ccccc2Cl)s1
InChIInChI=1S/C21H19ClN2O3S/c1-13(20(25)23-12-16-10-6-7-11-17(16)22)27-21(26)19-18(24-14(2)28-19)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyKIRWKKUVBPMZGK-ZDUSSCGKSA-N
MW414.91 g/mol
LogP4.63
Rot. Bonds6

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

[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8618549) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8618549
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)O[C@@H](C)C(=O)NCc2ccccc2Cl)s1
InChIInChI=1S/C21H19ClN2O3S/c1-13(20(25)23-12-16-10-6-7-11-17(16)22)27-21(26)19-18(24-14(2)28-19)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyKIRWKKUVBPMZGK-ZDUSSCGKSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618352
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate
CID 8625760
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618507
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617755
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618027
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618547
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383453
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618054
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate
CID 55417735
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938840
N-[(2-chlorophenyl)methyl]-2-(4-phenylphenoxy)propanamide
CID 17194172
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 27062703

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (CID 8618549) is [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)c(C(=O)O[C@@H](C)C(=O)NCc2ccccc2Cl)s1.
What is the InChIKey of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is KIRWKKUVBPMZGK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-13(20(25)23-12-16-10-6-7-11-17(16)22)27-21(26)19-18(24-14(2)28-19)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 414.91 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8618549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).