3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid

C19H21F3N2O4S — CID 69260819

IUPAC3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid
SMILESNCCCC1Cc2ccccc2N(c2ccccc2)S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N2O2S.C2HF3O2/c18-12-6-10-16-13-14-7-4-5-11-17(14)19(22(16,20)21)15-8-2-1-3-9-15;3-2(4,5)1(6)7/h1-5,7-9,11,16H,6,10,12-13,18H2;(H,6,7)
InChIKeyFMCGBCWYSXWYIB-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.45
Rot. Bonds4

About 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid

3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 69260819) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID69260819
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC Name3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid
SMILESNCCCC1Cc2ccccc2N(c2ccccc2)S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N2O2S.C2HF3O2/c18-12-6-10-16-13-14-7-4-5-11-17(14)19(22(16,20)21)15-8-2-1-3-9-15;3-2(4,5)1(6)7/h1-5,7-9,11,16H,6,10,12-13,18H2;(H,6,7)
InChIKeyFMCGBCWYSXWYIB-UHFFFAOYSA-N
XLogP3.45
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid (CID 69260819) is 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid is NCCCC1Cc2ccccc2N(c2ccccc2)S1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FMCGBCWYSXWYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S.C2HF3O2/c18-12-6-10-16-13-14-7-4-5-11-17(14)19(22(16,20)21)15-8-2-1-3-9-15;3-2(4,5)1(6)7/h1-5,7-9,11,16H,6,10,12-13,18H2;(H,6,7).
What are the key properties of 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid?
3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 430.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)propan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69260819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).