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

C15H19BrN2O5S — CID 118469136

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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