[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate

C20H15ClN2O3S — CID 97081446

IUPAC[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(OCc1csc(-c2ccccc2Cl)n1)[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C20H15ClN2O3S/c21-16-9-5-4-8-15(16)19-22-14(12-27-19)11-25-20(24)18-10-17(23-26-18)13-6-2-1-3-7-13/h1-9,12,18H,10-11H2/t18-/m0/s1
InChIKeyNFITYEHQJYLPGS-SFHVURJKSA-N
MW398.87 g/mol
LogP4.70
Rot. Bonds5

About [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate

[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 97081446) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID97081446
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(OCc1csc(-c2ccccc2Cl)n1)[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C20H15ClN2O3S/c21-16-9-5-4-8-15(16)19-22-14(12-27-19)11-25-20(24)18-10-17(23-26-18)13-6-2-1-3-7-13/h1-9,12,18H,10-11H2/t18-/m0/s1
InChIKeyNFITYEHQJYLPGS-SFHVURJKSA-N
XLogP4.70
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 97081446) is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is O=C(OCc1csc(-c2ccccc2Cl)n1)[C@@H]1CC(c2ccccc2)=NO1.
What is the InChIKey of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is NFITYEHQJYLPGS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c21-16-9-5-4-8-15(16)19-22-14(12-27-19)11-25-20(24)18-10-17(23-26-18)13-6-2-1-3-7-13/h1-9,12,18H,10-11H2/t18-/m0/s1.
What are the key properties of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 398.87 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 97081446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).