3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one

C23H24N4O4S — CID 173042987

About 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one

3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one (PubChem CID 173042987) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one
• PubChem CID: 173042987
• Molecular Formula: C23H24N4O4S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.15
• IUPAC Name: 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one
• SMILES: C[C@@H]1CCCC(=Nn2c(=O)c(C3=NS(O)(O)c4ccccc4N3)c(O)c3ccccc32)C1
• InChI: InChI=1S/C23H24N4O4S/c1-14-7-6-8-15(13-14)25-27-18-11-4-2-9-16(18)21(28)20(23(27)29)22-24-17-10-3-5-12-19(17)32(30,31)26-22/h2-5,9-12,14,28,30-31H,6-8,13H2,1H3,(H,24,26)/t14-/m1/s1
• InChIKey: GSTVOODJDCALAL-CQSZACIVSA-N
• XLogP: 5.02
• TPSA: 119.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one?

The IUPAC name of 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one (CID 173042987) is 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one.

What is the SMILES notation for 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one?

The canonical SMILES for 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one is C[C@@H]1CCCC(=Nn2c(=O)c(C3=NS(O)(O)c4ccccc4N3)c(O)c3ccccc32)C1.

What is the InChIKey of 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one?

The InChIKey is GSTVOODJDCALAL-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-14-7-6-8-15(13-14)25-27-18-11-4-2-9-16(18)21(28)20(23(27)29)22-24-17-10-3-5-12-19(17)32(30,31)26-22/h2-5,9-12,14,28,30-31H,6-8,13H2,1H3,(H,24,26)/t14-/m1/s1.

What are the key properties of 3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one?

3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one has a molecular weight of 452.54 g/mol, XLogP of 5.02, 2 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-[[(3R)-3-methylcyclohexylidene]amino]quinolin-2-one is sourced from PubChem (CID 173042987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).