1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one

C22H17ClN4O3S — CID 67063227

IUPAC1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one
SMILESO=c1c(C2=NS(O)(O)c3ccccc3N2)c(Cl)c2cccnc2n1Cc1ccccc1
InChIInChI=1S/C22H17ClN4O3S/c23-19-15-9-6-12-24-21(15)27(13-14-7-2-1-3-8-14)22(28)18(19)20-25-16-10-4-5-11-17(16)31(29,30)26-20/h1-12,29-30H,13H2,(H,25,26)
InChIKeyZMZUDYQRLJQTLS-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.99
Rot. Bonds3

About 1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one

1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one (PubChem CID 67063227) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is 1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one
PubChem CID67063227
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC Name1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one
SMILESO=c1c(C2=NS(O)(O)c3ccccc3N2)c(Cl)c2cccnc2n1Cc1ccccc1
InChIInChI=1S/C22H17ClN4O3S/c23-19-15-9-6-12-24-21(15)27(13-14-7-2-1-3-8-14)22(28)18(19)20-25-16-10-4-5-11-17(16)31(29,30)26-20/h1-12,29-30H,13H2,(H,25,26)
InChIKeyZMZUDYQRLJQTLS-UHFFFAOYSA-N
XLogP4.99
TPSA99.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one?
The IUPAC name of 1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one (CID 67063227) is 1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one?
The canonical SMILES for 1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one is O=c1c(C2=NS(O)(O)c3ccccc3N2)c(Cl)c2cccnc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one?
The InChIKey is ZMZUDYQRLJQTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c23-19-15-9-6-12-24-21(15)27(13-14-7-2-1-3-8-14)22(28)18(19)20-25-16-10-4-5-11-17(16)31(29,30)26-20/h1-12,29-30H,13H2,(H,25,26).
What are the key properties of 1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one?
1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one has a molecular weight of 452.92 g/mol, XLogP of 4.99, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chloro-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 67063227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).