(Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine

C12H15FN2O3S — CID 149095166

IUPAC(Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine
SMILESNC/C(=C/F)COc1ccc2c(c1)CCNS2(=O)=O
InChIInChI=1S/C12H15FN2O3S/c13-6-9(7-14)8-18-11-1-2-12-10(5-11)3-4-15-19(12,16)17/h1-2,5-6,15H,3-4,7-8,14H2/b9-6-
InChIKeyQTLODUFMJVUGIC-TWGQIWQCSA-N
MW286.33 g/mol
LogP0.71
Rot. Bonds4

About (Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine

(Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine (PubChem CID 149095166) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is (Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine
PubChem CID149095166
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name(Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine
SMILESNC/C(=C/F)COc1ccc2c(c1)CCNS2(=O)=O
InChIInChI=1S/C12H15FN2O3S/c13-6-9(7-14)8-18-11-1-2-12-10(5-11)3-4-15-19(12,16)17/h1-2,5-6,15H,3-4,7-8,14H2/b9-6-
InChIKeyQTLODUFMJVUGIC-TWGQIWQCSA-N
XLogP0.71
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine 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 (Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine (CID 149095166) is (Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine is NC/C(=C/F)COc1ccc2c(c1)CCNS2(=O)=O.
What is the InChIKey of (Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is QTLODUFMJVUGIC-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c13-6-9(7-14)8-18-11-1-2-12-10(5-11)3-4-15-19(12,16)17/h1-2,5-6,15H,3-4,7-8,14H2/b9-6-.
What are the key properties of (Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine?
(Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 286.33 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 149095166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).