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

C21H19N3O4S — CID 8618352

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)s1
InChIInChI=1S/C21H19N3O4S/c1-13(19(25)23-24-20(26)16-11-7-4-8-12-16)28-21(27)18-17(22-14(2)29-18)15-9-5-3-6-10-15/h3-13H,1-2H3,(H,23,25)(H,24,26)/t13-/m0/s1
InChIKeyNYZYGWQNGCXJKK-ZDUSSCGKSA-N
MW409.47 g/mol
LogP3.13
Rot. Bonds5

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

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8618352) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8618352
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)s1
InChIInChI=1S/C21H19N3O4S/c1-13(19(25)23-24-20(26)16-11-7-4-8-12-16)28-21(27)18-17(22-14(2)29-18)15-9-5-3-6-10-15/h3-13H,1-2H3,(H,23,25)(H,24,26)/t13-/m0/s1
InChIKeyNYZYGWQNGCXJKK-ZDUSSCGKSA-N
XLogP3.13
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 9059282
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617755
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618549
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618507
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 8863407
2-methyl-N'-(4-methylbenzoyl)-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 9086784
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618027
N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 9091765
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618547
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 8864345
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618054
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 8860466

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (CID 8618352) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-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)NNC(=O)c2ccccc2)s1.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is NYZYGWQNGCXJKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13(19(25)23-24-20(26)16-11-7-4-8-12-16)28-21(27)18-17(22-14(2)29-18)15-9-5-3-6-10-15/h3-13H,1-2H3,(H,23,25)(H,24,26)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8618352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).