[(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate

C20H19NO3S — CID 11727927

IUPAC[(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OC[C@@H]1N=C(c2ccccc2SC)O[C@H]1c1ccccc1
InChIInChI=1S/C20H19NO3S/c1-3-18(22)23-13-16-19(14-9-5-4-6-10-14)24-20(21-16)15-11-7-8-12-17(15)25-2/h3-12,16,19H,1,13H2,2H3/t16-,19-/m0/s1
InChIKeyPBTZFHCOABNNOZ-LPHOPBHVSA-N
MW353.44 g/mol
LogP4.02
Rot. Bonds6

About [(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate

[(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate (PubChem CID 11727927) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is [(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate
PubChem CID11727927
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name[(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OC[C@@H]1N=C(c2ccccc2SC)O[C@H]1c1ccccc1
InChIInChI=1S/C20H19NO3S/c1-3-18(22)23-13-16-19(14-9-5-4-6-10-14)24-20(21-16)15-11-7-8-12-17(15)25-2/h3-12,16,19H,1,13H2,2H3/t16-,19-/m0/s1
InChIKeyPBTZFHCOABNNOZ-LPHOPBHVSA-N
XLogP4.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-Methylsulfanylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 14853174
2-(2-Ethylsulfanylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 14853176
(4S)-4-phenyl-2-[2-[(R)-propan-2-ylsulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138550974
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-oxazole-d3
CID 9862454
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylthio)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11001103
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyloxazole
CID 11088910
4-(Fluoromethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 14597701
2-Benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 23374804
(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
CID 57305742
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylsulfinyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 59699464
[(4R,5R)-5-[4-(fluoromethylsulfanyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 59699466
(4S,5R)-4-(Fluoromethyl)-5-{4-[(fluoromethyl)thio]phenyl}-2-phenyl-4,5-dihydro-1,3-oxazole
CID 59699468

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate?
The IUPAC name of [(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate (CID 11727927) is [(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate.
What is the SMILES notation for [(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate?
The canonical SMILES for [(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate is C=CC(=O)OC[C@@H]1N=C(c2ccccc2SC)O[C@H]1c1ccccc1.
What is the InChIKey of [(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate?
The InChIKey is PBTZFHCOABNNOZ-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-3-18(22)23-13-16-19(14-9-5-4-6-10-14)24-20(21-16)15-11-7-8-12-17(15)25-2/h3-12,16,19H,1,13H2,2H3/t16-,19-/m0/s1.
What are the key properties of [(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate?
[(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate has a molecular weight of 353.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-2-(2-methylsulfanylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl prop-2-enoate is sourced from PubChem (CID 11727927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).