9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one

C17H14N2O5S — CID 75490333

IUPAC9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
SMILESCOc1cc(C2CC(=O)Oc3ccc4nsnc4c32)cc(OC)c1O
InChIInChI=1S/C17H14N2O5S/c1-22-12-5-8(6-13(23-2)17(12)21)9-7-14(20)24-11-4-3-10-16(15(9)11)19-25-18-10/h3-6,9,21H,7H2,1-2H3
InChIKeyGPENIVXTWCPWQX-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.86
Rot. Bonds3

About 9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one

9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one (PubChem CID 75490333) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one.

Molecular Properties

Compound Name9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
PubChem CID75490333
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
SMILESCOc1cc(C2CC(=O)Oc3ccc4nsnc4c32)cc(OC)c1O
InChIInChI=1S/C17H14N2O5S/c1-22-12-5-8(6-13(23-2)17(12)21)9-7-14(20)24-11-4-3-10-16(15(9)11)19-25-18-10/h3-6,9,21H,7H2,1-2H3
InChIKeyGPENIVXTWCPWQX-UHFFFAOYSA-N
XLogP2.86
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The IUPAC name of 9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one (CID 75490333) is 9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one.
What is the SMILES notation for 9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The canonical SMILES for 9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one is COc1cc(C2CC(=O)Oc3ccc4nsnc4c32)cc(OC)c1O.
What is the InChIKey of 9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The InChIKey is GPENIVXTWCPWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-22-12-5-8(6-13(23-2)17(12)21)9-7-14(20)24-11-4-3-10-16(15(9)11)19-25-18-10/h3-6,9,21H,7H2,1-2H3.
What are the key properties of 9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one has a molecular weight of 358.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one is sourced from PubChem (CID 75490333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).