(1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid

C23H23ClF4N6O4S — CID 134281585

IUPAC(1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid
SMILESCN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)N=C(N)C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22ClFN6O2S.C2HF3O2/c1-20(2)19(24)28-21(3,11-32(20,30)25-4)14-7-12(5-6-15(14)23)17-8-16(29-31-17)18-26-9-13(22)10-27-18;3-2(4,5)1(6)7/h5-10H,11H2,1-4H3,(H2,24,28);(H,6,7)/t21-,32+;/m0./s1
InChIKeyOPZXFGYGEDUEFV-TVSUWMTHSA-N
MW590.99 g/mol
LogP4.69
Rot. Bonds3

About (1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid

(1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 134281585) has the molecular formula C23H23ClF4N6O4S and a molecular weight of 590.99 g/mol. Its IUPAC name is (1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid
PubChem CID134281585
Molecular FormulaC23H23ClF4N6O4S
Molecular Weight590.99 g/mol
Exact Mass590.11
IUPAC Name(1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid
SMILESCN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)N=C(N)C1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22ClFN6O2S.C2HF3O2/c1-20(2)19(24)28-21(3,11-32(20,30)25-4)14-7-12(5-6-15(14)23)17-8-16(29-31-17)18-26-9-13(22)10-27-18;3-2(4,5)1(6)7/h5-10H,11H2,1-4H3,(H2,24,28);(H,6,7)/t21-,32+;/m0./s1
InChIKeyOPZXFGYGEDUEFV-TVSUWMTHSA-N
XLogP4.69
TPSA156.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.99
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid (CID 134281585) is (1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid is CN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)N=C(N)C1(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OPZXFGYGEDUEFV-TVSUWMTHSA-N. The full InChI is InChI=1S/C21H22ClFN6O2S.C2HF3O2/c1-20(2)19(24)28-21(3,11-32(20,30)25-4)14-7-12(5-6-15(14)23)17-8-16(29-31-17)18-26-9-13(22)10-27-18;3-2(4,5)1(6)7/h5-10H,11H2,1-4H3,(H2,24,28);(H,6,7)/t21-,32+;/m0./s1.
What are the key properties of (1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid?
(1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 590.99 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134281585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).