3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one

C22H23N3O4S — CID 135530458

IUPAC3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one
SMILESCc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C
InChIInChI=1S/C22H23N3O4S/c1-13(2)10-11-25-17-9-8-14(3)12-15(17)20(26)19(22(25)27)21-23-16-6-4-5-7-18(16)30(28,29)24-21/h4-9,12-13,26H,10-11H2,1-3H3,(H,23,24)
InChIKeyPLCOPSHWDAKIJP-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.62
Rot. Bonds4

About 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one

3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one (PubChem CID 135530458) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one.

Molecular Properties

Compound Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one
PubChem CID135530458
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one
SMILESCc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C
InChIInChI=1S/C22H23N3O4S/c1-13(2)10-11-25-17-9-8-14(3)12-15(17)20(26)19(22(25)27)21-23-16-6-4-5-7-18(16)30(28,29)24-21/h4-9,12-13,26H,10-11H2,1-3H3,(H,23,24)
InChIKeyPLCOPSHWDAKIJP-UHFFFAOYSA-N
XLogP3.62
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one?
The IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one (CID 135530458) is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one.
What is the SMILES notation for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one?
The canonical SMILES for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one is Cc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C.
What is the InChIKey of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one?
The InChIKey is PLCOPSHWDAKIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-13(2)10-11-25-17-9-8-14(3)12-15(17)20(26)19(22(25)27)21-23-16-6-4-5-7-18(16)30(28,29)24-21/h4-9,12-13,26H,10-11H2,1-3H3,(H,23,24).
What are the key properties of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one?
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one has a molecular weight of 425.51 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one is sourced from PubChem (CID 135530458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).