1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one

C23H18N4O4S — CID 173042977

IUPAC1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=NS(O)(O)c3ccccc3N2)c(O)c2ccccc2n1N=Cc1ccccc1
InChIInChI=1S/C23H18N4O4S/c28-21-16-10-4-6-12-18(16)27(24-14-15-8-2-1-3-9-15)23(29)20(21)22-25-17-11-5-7-13-19(17)32(30,31)26-22/h1-14,28,30-31H,(H,25,26)
InChIKeyJCTCUVVCSHFSLR-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.49
Rot. Bonds3

About 1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one

1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one (PubChem CID 173042977) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one.

Molecular Properties

Compound Name1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one
PubChem CID173042977
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=NS(O)(O)c3ccccc3N2)c(O)c2ccccc2n1N=Cc1ccccc1
InChIInChI=1S/C23H18N4O4S/c28-21-16-10-4-6-12-18(16)27(24-14-15-8-2-1-3-9-15)23(29)20(21)22-25-17-11-5-7-13-19(17)32(30,31)26-22/h1-14,28,30-31H,(H,25,26)
InChIKeyJCTCUVVCSHFSLR-UHFFFAOYSA-N
XLogP4.49
TPSA119.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.49
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 1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one?
The IUPAC name of 1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one (CID 173042977) is 1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one.
What is the SMILES notation for 1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one?
The canonical SMILES for 1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one is O=c1c(C2=NS(O)(O)c3ccccc3N2)c(O)c2ccccc2n1N=Cc1ccccc1.
What is the InChIKey of 1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one?
The InChIKey is JCTCUVVCSHFSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c28-21-16-10-4-6-12-18(16)27(24-14-15-8-2-1-3-9-15)23(29)20(21)22-25-17-11-5-7-13-19(17)32(30,31)26-22/h1-14,28,30-31H,(H,25,26).
What are the key properties of 1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one?
1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one has a molecular weight of 446.49 g/mol, XLogP of 4.49, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylideneamino)-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one is sourced from PubChem (CID 173042977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).