3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one

C24H20N4O4S — CID 173043022

IUPAC3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one
SMILESCc1ccccc1C=Nn1c(=O)c(C2=NS(O)(O)c3ccccc3N2)c(O)c2ccccc21
InChIInChI=1S/C24H20N4O4S/c1-15-8-2-3-9-16(15)14-25-28-19-12-6-4-10-17(19)22(29)21(24(28)30)23-26-18-11-5-7-13-20(18)33(31,32)27-23/h2-14,29,31-32H,1H3,(H,26,27)
InChIKeyWIXPQYMEJXPQLW-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.79
Rot. Bonds3

About 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one

3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one (PubChem CID 173043022) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one.

Molecular Properties

Compound Name3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one
PubChem CID173043022
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Name3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one
SMILESCc1ccccc1C=Nn1c(=O)c(C2=NS(O)(O)c3ccccc3N2)c(O)c2ccccc21
InChIInChI=1S/C24H20N4O4S/c1-15-8-2-3-9-16(15)14-25-28-19-12-6-4-10-17(19)22(29)21(24(28)30)23-26-18-11-5-7-13-20(18)33(31,32)27-23/h2-14,29,31-32H,1H3,(H,26,27)
InChIKeyWIXPQYMEJXPQLW-UHFFFAOYSA-N
XLogP4.79
TPSA119.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one?
The IUPAC name of 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one (CID 173043022) is 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one.
What is the SMILES notation for 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one?
The canonical SMILES for 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one is Cc1ccccc1C=Nn1c(=O)c(C2=NS(O)(O)c3ccccc3N2)c(O)c2ccccc21.
What is the InChIKey of 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one?
The InChIKey is WIXPQYMEJXPQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-15-8-2-3-9-16(15)14-25-28-19-12-6-4-10-17(19)22(29)21(24(28)30)23-26-18-11-5-7-13-20(18)33(31,32)27-23/h2-14,29,31-32H,1H3,(H,26,27).
What are the key properties of 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one?
3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one has a molecular weight of 460.52 g/mol, XLogP of 4.79, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)methylideneamino]quinolin-2-one is sourced from PubChem (CID 173043022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).