ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate

C18H22N2O5S — CID 118478481

About ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate

ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate (PubChem CID 118478481) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
• PubChem CID: 118478481
• Molecular Formula: C18H22N2O5S
• Molecular Weight: 378.45 g/mol
• Exact Mass: 378.12
• IUPAC Name: ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
• SMILES: CC#Cc1ccc(C2=NOC(CC(C)(C(=O)OCC)S(C)(=O)=O)C2)nc1
• InChI: InChI=1S/C18H22N2O5S/c1-5-7-13-8-9-15(19-12-13)16-10-14(25-20-16)11-18(3,26(4,22)23)17(21)24-6-2/h8-9,12,14H,6,10-11H2,1-4H3
• InChIKey: GXFXJTVGVGASPJ-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 94.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.45
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?

The IUPAC name of ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate (CID 118478481) is ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate.

What is the SMILES notation for ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?

The canonical SMILES for ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate is CC#Cc1ccc(C2=NOC(CC(C)(C(=O)OCC)S(C)(=O)=O)C2)nc1.

What is the InChIKey of ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?

The InChIKey is GXFXJTVGVGASPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-5-7-13-8-9-15(19-12-13)16-10-14(25-20-16)11-18(3,26(4,22)23)17(21)24-6-2/h8-9,12,14H,6,10-11H2,1-4H3.

What are the key properties of ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?

ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate has a molecular weight of 378.45 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate is sourced from PubChem (CID 118478481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).