3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid

C20H12N2O5S — CID 75489800

IUPAC3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid
SMILESO=C1CC(c2ccc(-c3cccc(C(=O)O)c3)o2)c2c(ccc3nsnc23)O1
InChIInChI=1S/C20H12N2O5S/c23-17-9-12(18-16(27-17)5-4-13-19(18)22-28-21-13)15-7-6-14(26-15)10-2-1-3-11(8-10)20(24)25/h1-8,12H,9H2,(H,24,25)
InChIKeyUPWSVGKEHSTVNM-UHFFFAOYSA-N
MW392.39 g/mol
LogP4.09
Rot. Bonds3

About 3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid

3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid (PubChem CID 75489800) has the molecular formula C20H12N2O5S and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid
PubChem CID75489800
Molecular FormulaC20H12N2O5S
Molecular Weight392.39 g/mol
Exact Mass392.05
IUPAC Name3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid
SMILESO=C1CC(c2ccc(-c3cccc(C(=O)O)c3)o2)c2c(ccc3nsnc23)O1
InChIInChI=1S/C20H12N2O5S/c23-17-9-12(18-16(27-17)5-4-13-19(18)22-28-21-13)15-7-6-14(26-15)10-2-1-3-11(8-10)20(24)25/h1-8,12H,9H2,(H,24,25)
InChIKeyUPWSVGKEHSTVNM-UHFFFAOYSA-N
XLogP4.09
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 54.09
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 3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid (CID 75489800) is 3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid is O=C1CC(c2ccc(-c3cccc(C(=O)O)c3)o2)c2c(ccc3nsnc23)O1.
What is the InChIKey of 3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid?
The InChIKey is UPWSVGKEHSTVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O5S/c23-17-9-12(18-16(27-17)5-4-13-19(18)22-28-21-13)15-7-6-14(26-15)10-2-1-3-11(8-10)20(24)25/h1-8,12H,9H2,(H,24,25).
What are the key properties of 3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid?
3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid has a molecular weight of 392.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(7-oxo-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-9-yl)furan-2-yl]benzoic acid is sourced from PubChem (CID 75489800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).