1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one

C21H18FN3O4S — CID 135435181

IUPAC1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1CCC1CC1
InChIInChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
InChIKeyQEMCDXCXSVPAAB-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.21
Rot. Bonds4

About 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one

1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one (PubChem CID 135435181) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one
PubChem CID135435181
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Name1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1CCC1CC1
InChIInChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
InChIKeyQEMCDXCXSVPAAB-UHFFFAOYSA-N
XLogP3.21
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-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-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one?
The IUPAC name of 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one (CID 135435181) is 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one.
What is the SMILES notation for 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one?
The canonical SMILES for 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one is O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1CCC1CC1.
What is the InChIKey of 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one?
The InChIKey is QEMCDXCXSVPAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24).
What are the key properties of 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one?
1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one has a molecular weight of 427.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one is sourced from PubChem (CID 135435181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).