2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate

C19H22N2O5S — CID 28695956

About 2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate

2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 28695956) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

• Compound Name: 2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
• PubChem CID: 28695956
• Molecular Formula: C19H22N2O5S
• Molecular Weight: 390.46 g/mol
• Exact Mass: 390.12
• IUPAC Name: 2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
• SMILES: CCCOCCOC(=O)CN1C(=O)COc2ccc(-c3csc(C)n3)cc21
• InChI: InChI=1S/C19H22N2O5S/c1-3-6-24-7-8-25-19(23)10-21-16-9-14(15-12-27-13(2)20-15)4-5-17(16)26-11-18(21)22/h4-5,9,12H,3,6-8,10-11H2,1-2H3
• InChIKey: LBJKQJSDHZYFAA-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.46
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate?

The IUPAC name of 2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 28695956) is 2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate.

What is the SMILES notation for 2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate?

The canonical SMILES for 2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate is CCCOCCOC(=O)CN1C(=O)COc2ccc(-c3csc(C)n3)cc21.

What is the InChIKey of 2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate?

The InChIKey is LBJKQJSDHZYFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-6-24-7-8-25-19(23)10-21-16-9-14(15-12-27-13(2)20-15)4-5-17(16)26-11-18(21)22/h4-5,9,12H,3,6-8,10-11H2,1-2H3.

What are the key properties of 2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate?

2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 390.46 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 28695956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).