3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one

C21H15N3O5S — CID 135530445

IUPAC3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccoc1
InChIInChI=1S/C21H15N3O5S/c25-19-14-5-1-3-7-16(14)24(11-13-9-10-29-12-13)21(26)18(19)20-22-15-6-2-4-8-17(15)30(27,28)23-20/h1-10,12,25H,11H2,(H,22,23)
InChIKeyRYRCTIRXKBLKLQ-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.91
Rot. Bonds3

About 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one

3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one (PubChem CID 135530445) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one.

Molecular Properties

Compound Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one
PubChem CID135530445
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccoc1
InChIInChI=1S/C21H15N3O5S/c25-19-14-5-1-3-7-16(14)24(11-13-9-10-29-12-13)21(26)18(19)20-22-15-6-2-4-8-17(15)30(27,28)23-20/h1-10,12,25H,11H2,(H,22,23)
InChIKeyRYRCTIRXKBLKLQ-UHFFFAOYSA-N
XLogP2.91
TPSA113.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one?
The IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one (CID 135530445) is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one.
What is the SMILES notation for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one?
The canonical SMILES for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one is O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccoc1.
What is the InChIKey of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one?
The InChIKey is RYRCTIRXKBLKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c25-19-14-5-1-3-7-16(14)24(11-13-9-10-29-12-13)21(26)18(19)20-22-15-6-2-4-8-17(15)30(27,28)23-20/h1-10,12,25H,11H2,(H,22,23).
What are the key properties of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one?
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one has a molecular weight of 421.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(furan-3-ylmethyl)-4-hydroxyquinolin-2-one is sourced from PubChem (CID 135530445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).