[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate

C15H14Cl2N2O3S — CID 1470335

IUPAC[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCC[C@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C15H14Cl2N2O3S/c1-2-10(14(20)18-8-9-6-4-3-5-7-9)22-15(21)12-11(16)13(17)23-19-12/h3-7,10H,2,8H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyQKIYTGQQOBBYNA-JTQLQIEISA-N
MW373.26 g/mol
LogP3.70
Rot. Bonds6

About [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate

[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 1470335) has the molecular formula C15H14Cl2N2O3S and a molecular weight of 373.26 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID1470335
Molecular FormulaC15H14Cl2N2O3S
Molecular Weight373.26 g/mol
Exact Mass372.01
IUPAC Name[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCC[C@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C15H14Cl2N2O3S/c1-2-10(14(20)18-8-9-6-4-3-5-7-9)22-15(21)12-11(16)13(17)23-19-12/h3-7,10H,2,8H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyQKIYTGQQOBBYNA-JTQLQIEISA-N
XLogP3.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2-methylbutan-2-ylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 7409338
[1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 3220384
[1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 3220402
N-benzyl-2-(4-chlorophenoxy)butanamide
CID 13232190
N-benzyl-2-(3-chlorophenoxy)butanamide
CID 13232174
[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 41477330
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1431759
[1-(benzylamino)-1-oxobutan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 24557467
(2S)-N-benzyl-2-naphthalen-1-yloxybutanamide
CID 30377459
methyl 4-[(E)-3-[1-(benzylamino)-1-oxobutan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 24558109
N-[(3-chlorophenyl)methyl]-2-phenoxybutanamide
CID 13232131
(2R)-N-[(3-chlorophenyl)methyl]-2-phenoxybutanamide
CID 8891222

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 1470335) is [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is CC[C@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is QKIYTGQQOBBYNA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14Cl2N2O3S/c1-2-10(14(20)18-8-9-6-4-3-5-7-9)22-15(21)12-11(16)13(17)23-19-12/h3-7,10H,2,8H2,1H3,(H,18,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 373.26 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 1470335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).