(E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine

C12H15FN2O2S — CID 155349025

IUPAC(E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc2c(c1)CCNS2=O
InChIInChI=1S/C12H15FN2O2S/c13-6-9(7-14)8-17-11-1-2-12-10(5-11)3-4-15-18(12)16/h1-2,5-6,15H,3-4,7-8,14H2/b9-6+
InChIKeyFWCTZDDOCRRNRI-RMKNXTFCSA-N
MW270.33 g/mol
LogP1.05
Rot. Bonds4

About (E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine

(E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine (PubChem CID 155349025) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is (E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine
PubChem CID155349025
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name(E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc2c(c1)CCNS2=O
InChIInChI=1S/C12H15FN2O2S/c13-6-9(7-14)8-17-11-1-2-12-10(5-11)3-4-15-18(12)16/h1-2,5-6,15H,3-4,7-8,14H2/b9-6+
InChIKeyFWCTZDDOCRRNRI-RMKNXTFCSA-N
XLogP1.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine (CID 155349025) is (E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine is NC/C(=C\F)COc1ccc2c(c1)CCNS2=O.
What is the InChIKey of (E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine?
The InChIKey is FWCTZDDOCRRNRI-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c13-6-9(7-14)8-17-11-1-2-12-10(5-11)3-4-15-18(12)16/h1-2,5-6,15H,3-4,7-8,14H2/b9-6+.
What are the key properties of (E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine has a molecular weight of 270.33 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-1λ4,2-benzothiazin-6-yl)oxymethyl]prop-2-en-1-amine is sourced from PubChem (CID 155349025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).