(1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine

C15H14FN3O2S — CID 175489947

IUPAC(1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine
SMILESC[C@H](N)C1=Cc2cccc(F)c2S(=O)(=O)N1c1cccnc1
InChIInChI=1S/C15H14FN3O2S/c1-10(17)14-8-11-4-2-6-13(16)15(11)22(20,21)19(14)12-5-3-7-18-9-12/h2-10H,17H2,1H3/t10-/m0/s1
InChIKeyMAVGAFQFNGYAFQ-JTQLQIEISA-N
MW319.36 g/mol
LogP2.12
Rot. Bonds2

About (1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine

(1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine (PubChem CID 175489947) has the molecular formula C15H14FN3O2S and a molecular weight of 319.36 g/mol. Its IUPAC name is (1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine
PubChem CID175489947
Molecular FormulaC15H14FN3O2S
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name(1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine
SMILESC[C@H](N)C1=Cc2cccc(F)c2S(=O)(=O)N1c1cccnc1
InChIInChI=1S/C15H14FN3O2S/c1-10(17)14-8-11-4-2-6-13(16)15(11)22(20,21)19(14)12-5-3-7-18-9-12/h2-10H,17H2,1H3/t10-/m0/s1
InChIKeyMAVGAFQFNGYAFQ-JTQLQIEISA-N
XLogP2.12
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine?
The IUPAC name of (1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine (CID 175489947) is (1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine.
What is the SMILES notation for (1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine?
The canonical SMILES for (1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine is C[C@H](N)C1=Cc2cccc(F)c2S(=O)(=O)N1c1cccnc1.
What is the InChIKey of (1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine?
The InChIKey is MAVGAFQFNGYAFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14FN3O2S/c1-10(17)14-8-11-4-2-6-13(16)15(11)22(20,21)19(14)12-5-3-7-18-9-12/h2-10H,17H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine?
(1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine has a molecular weight of 319.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(8-fluoro-1,1-dioxo-2-pyridin-3-yl-1λ6,2-benzothiazin-3-yl)ethanamine is sourced from PubChem (CID 175489947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).