2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one

C9H9FN2OS — CID 84621659

IUPAC2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one
SMILESNCC1Sc2cccc(F)c2NC1=O
InChIInChI=1S/C9H9FN2OS/c10-5-2-1-3-6-8(5)12-9(13)7(4-11)14-6/h1-3,7H,4,11H2,(H,12,13)
InChIKeyWVAOOHIRYXKKSW-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.20
Rot. Bonds1

About 2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one

2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one (PubChem CID 84621659) has the molecular formula C9H9FN2OS and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one
PubChem CID84621659
Molecular FormulaC9H9FN2OS
Molecular Weight212.25 g/mol
Exact Mass212.04
IUPAC Name2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one
SMILESNCC1Sc2cccc(F)c2NC1=O
InChIInChI=1S/C9H9FN2OS/c10-5-2-1-3-6-8(5)12-9(13)7(4-11)14-6/h1-3,7H,4,11H2,(H,12,13)
InChIKeyWVAOOHIRYXKKSW-UHFFFAOYSA-N
XLogP1.20
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

2-(aminomethyl)-5-tert-butyl-4H-1,4-benzothiazin-3-one
CID 84633866
3-amino-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 84618485
2-(aminomethyl)-6,7-dimethyl-4H-1,4-benzothiazin-3-one
CID 84624163
5-fluoro-4H-1,4-benzothiazin-3-one
CID 12899266
2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one
CID 84633864
2-ethyl-5,7-difluoro-4H-1,4-benzothiazin-3-one
CID 105356058
6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
CID 115098386
(3R)-3-amino-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 51777322
2,5-dimethyl-4H-1,4-benzothiazin-3-one
CID 84619183
(4-fluoro-2,3-dihydro-1-benzothiophen-2-yl)methanamine
CID 43115259
(2-chloro-6-fluorophenyl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276636
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one (CID 84621659) is 2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one is NCC1Sc2cccc(F)c2NC1=O.
What is the InChIKey of 2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one?
The InChIKey is WVAOOHIRYXKKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2OS/c10-5-2-1-3-6-8(5)12-9(13)7(4-11)14-6/h1-3,7H,4,11H2,(H,12,13).
What are the key properties of 2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one?
2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one has a molecular weight of 212.25 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 84621659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).