dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C22H19N3O5S — CID 168634838

About dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634838) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
• PubChem CID: 168634838
• Molecular Formula: C22H19N3O5S
• Molecular Weight: 437.48 g/mol
• Exact Mass: 437.10
• IUPAC Name: dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc(-c4cccnc4)cs3)c2)COC1
• InChI: InChI=1S/C22H19N3O5S/c1-28-21(26)17-11-30-13-25(19(17)22(27)29-2)16-7-3-5-14(9-16)20-24-18(12-31-20)15-6-4-8-23-10-15/h3-10,12H,11,13H2,1-2H3
• InChIKey: BSQOMROJWRSEEP-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 90.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The IUPAC name of dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634838) is dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The canonical SMILES for dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc(-c4cccnc4)cs3)c2)COC1.

What is the InChIKey of dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The InChIKey is BSQOMROJWRSEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-28-21(26)17-11-30-13-25(19(17)22(27)29-2)16-7-3-5-14(9-16)20-24-18(12-31-20)15-6-4-8-23-10-15/h3-10,12H,11,13H2,1-2H3.

What are the key properties of dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 437.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).