(1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine

C14H13FN4O2S — CID 175489913

IUPAC(1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine
SMILESC[C@H](N)C1=Cc2cccc(F)c2S(=O)(=O)N1c1cncnc1
InChIInChI=1S/C14H13FN4O2S/c1-9(16)13-5-10-3-2-4-12(15)14(10)22(20,21)19(13)11-6-17-8-18-7-11/h2-9H,16H2,1H3/t9-/m0/s1
InChIKeyLXFLMPDTEWOROX-VIFPVBQESA-N
MW320.35 g/mol
LogP1.51
Rot. Bonds2

About (1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine

(1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine (PubChem CID 175489913) has the molecular formula C14H13FN4O2S and a molecular weight of 320.35 g/mol. Its IUPAC name is (1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine
PubChem CID175489913
Molecular FormulaC14H13FN4O2S
Molecular Weight320.35 g/mol
Exact Mass320.07
IUPAC Name(1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine
SMILESC[C@H](N)C1=Cc2cccc(F)c2S(=O)(=O)N1c1cncnc1
InChIInChI=1S/C14H13FN4O2S/c1-9(16)13-5-10-3-2-4-12(15)14(10)22(20,21)19(13)11-6-17-8-18-7-11/h2-9H,16H2,1H3/t9-/m0/s1
InChIKeyLXFLMPDTEWOROX-VIFPVBQESA-N
XLogP1.51
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine?
The IUPAC name of (1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine (CID 175489913) is (1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine.
What is the SMILES notation for (1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine?
The canonical SMILES for (1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine is C[C@H](N)C1=Cc2cccc(F)c2S(=O)(=O)N1c1cncnc1.
What is the InChIKey of (1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine?
The InChIKey is LXFLMPDTEWOROX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13FN4O2S/c1-9(16)13-5-10-3-2-4-12(15)14(10)22(20,21)19(13)11-6-17-8-18-7-11/h2-9H,16H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine?
(1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine has a molecular weight of 320.35 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(8-fluoro-1,1-dioxo-2-pyrimidin-5-yl-1λ6,2-benzothiazin-3-yl)ethanamine is sourced from PubChem (CID 175489913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).