ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate

C15H19BrN2O5S — CID 118469136

IUPACethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
SMILESCCOC(=O)C(C)(CC1CC(c2ccc(Br)cn2)=NO1)S(C)(=O)=O
InChIInChI=1S/C15H19BrN2O5S/c1-4-22-14(19)15(2,24(3,20)21)8-11-7-13(18-23-11)12-6-5-10(16)9-17-12/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyKDKIXLQVNDQUBE-UHFFFAOYSA-N
MW419.30 g/mol
LogP2.09
Rot. Bonds6

About ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate

ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate (PubChem CID 118469136) has the molecular formula C15H19BrN2O5S and a molecular weight of 419.30 g/mol. Its IUPAC name is ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
PubChem CID118469136
Molecular FormulaC15H19BrN2O5S
Molecular Weight419.30 g/mol
Exact Mass418.02
IUPAC Nameethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
SMILESCCOC(=O)C(C)(CC1CC(c2ccc(Br)cn2)=NO1)S(C)(=O)=O
InChIInChI=1S/C15H19BrN2O5S/c1-4-22-14(19)15(2,24(3,20)21)8-11-7-13(18-23-11)12-6-5-10(16)9-17-12/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyKDKIXLQVNDQUBE-UHFFFAOYSA-N
XLogP2.09
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate with MolForge

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Related Compounds

ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478481
ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478475
ethyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[(E)-prop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478468
ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118469206
[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetate
CID 69440330
2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]acetic acid
CID 69336948
methyl 2-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate
CID 69342086
(5R)-3-(5-bromo-2-pyridinyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole;[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 68945587
[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl] 2-methylbutanoate
CID 162033860
tert-butyl 2-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl-methylamino]acetate
CID 58965114
benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 123238530
N-hydroxy-2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118469100

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The IUPAC name of ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate (CID 118469136) is ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate.
What is the SMILES notation for ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The canonical SMILES for ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate is CCOC(=O)C(C)(CC1CC(c2ccc(Br)cn2)=NO1)S(C)(=O)=O.
What is the InChIKey of ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The InChIKey is KDKIXLQVNDQUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O5S/c1-4-22-14(19)15(2,24(3,20)21)8-11-7-13(18-23-11)12-6-5-10(16)9-17-12/h5-6,9,11H,4,7-8H2,1-3H3.
What are the key properties of ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate has a molecular weight of 419.30 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate is sourced from PubChem (CID 118469136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).