(2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C13H17F2N3O2S — CID 86715887

IUPAC(2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(N)ccc2F)[C@@H](F)S1(=O)=O
InChIInChI=1S/C13H17F2N3O2S/c1-12(2)11(17)18-13(3,10(15)21(12,19)20)8-6-7(16)4-5-9(8)14/h4-6,10H,16H2,1-3H3,(H2,17,18)/t10-,13+/m0/s1
InChIKeyDTWGNXLJROVSFE-GXFFZTMASA-N
MW317.36 g/mol
LogP1.48
Rot. Bonds1

About (2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 86715887) has the molecular formula C13H17F2N3O2S and a molecular weight of 317.36 g/mol. Its IUPAC name is (2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID86715887
Molecular FormulaC13H17F2N3O2S
Molecular Weight317.36 g/mol
Exact Mass317.10
IUPAC Name(2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(N)ccc2F)[C@@H](F)S1(=O)=O
InChIInChI=1S/C13H17F2N3O2S/c1-12(2)11(17)18-13(3,10(15)21(12,19)20)8-6-7(16)4-5-9(8)14/h4-6,10H,16H2,1-3H3,(H2,17,18)/t10-,13+/m0/s1
InChIKeyDTWGNXLJROVSFE-GXFFZTMASA-N
XLogP1.48
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 86715887) is (2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2cc(N)ccc2F)[C@@H](F)S1(=O)=O.
What is the InChIKey of (2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is DTWGNXLJROVSFE-GXFFZTMASA-N. The full InChI is InChI=1S/C13H17F2N3O2S/c1-12(2)11(17)18-13(3,10(15)21(12,19)20)8-6-7(16)4-5-9(8)14/h4-6,10H,16H2,1-3H3,(H2,17,18)/t10-,13+/m0/s1.
What are the key properties of (2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 317.36 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 86715887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).