2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide

C17H13N3O4S — CID 75489722

IUPAC2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide
SMILESNC(=O)COc1ccc(C2CC(=O)Oc3ccc4nsnc4c32)cc1
InChIInChI=1S/C17H13N3O4S/c18-14(21)8-23-10-3-1-9(2-4-10)11-7-15(22)24-13-6-5-12-17(16(11)13)20-25-19-12/h1-6,11H,7-8H2,(H2,18,21)
InChIKeyUZASYEAVPJVIEU-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.00
Rot. Bonds4

About 2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide

2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide (PubChem CID 75489722) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide
PubChem CID75489722
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide
SMILESNC(=O)COc1ccc(C2CC(=O)Oc3ccc4nsnc4c32)cc1
InChIInChI=1S/C17H13N3O4S/c18-14(21)8-23-10-3-1-9(2-4-10)11-7-15(22)24-13-6-5-12-17(16(11)13)20-25-19-12/h1-6,11H,7-8H2,(H2,18,21)
InChIKeyUZASYEAVPJVIEU-UHFFFAOYSA-N
XLogP2.00
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide?
The IUPAC name of 2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide (CID 75489722) is 2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide.
What is the SMILES notation for 2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide?
The canonical SMILES for 2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide is NC(=O)COc1ccc(C2CC(=O)Oc3ccc4nsnc4c32)cc1.
What is the InChIKey of 2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide?
The InChIKey is UZASYEAVPJVIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c18-14(21)8-23-10-3-1-9(2-4-10)11-7-15(22)24-13-6-5-12-17(16(11)13)20-25-19-12/h1-6,11H,7-8H2,(H2,18,21).
What are the key properties of 2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide?
2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide has a molecular weight of 355.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)phenoxy]acetamide is sourced from PubChem (CID 75489722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).