(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C25H24F2N4O3S — CID 135125711

IUPAC(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(Oc4ccccc4)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C25H24F2N4O3S/c1-24(2)23(28)31-25(3,15-35(24,32)33)18-11-16(9-10-19(18)26)12-20(27)21-13-30-22(14-29-21)34-17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H2,28,31)/b20-12-/t25-/m0/s1
InChIKeyOHCQZOYURJKSAS-NIAMQAJOSA-N
MW498.56 g/mol
LogP4.66
Rot. Bonds5

About (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135125711) has the molecular formula C25H24F2N4O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID135125711
Molecular FormulaC25H24F2N4O3S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(Oc4ccccc4)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C25H24F2N4O3S/c1-24(2)23(28)31-25(3,15-35(24,32)33)18-11-16(9-10-19(18)26)12-20(27)21-13-30-22(14-29-21)34-17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H2,28,31)/b20-12-/t25-/m0/s1
InChIKeyOHCQZOYURJKSAS-NIAMQAJOSA-N
XLogP4.66
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135125711) is (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(Oc4ccccc4)cn3)ccc2F)CS1(=O)=O.
What is the InChIKey of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is OHCQZOYURJKSAS-NIAMQAJOSA-N. The full InChI is InChI=1S/C25H24F2N4O3S/c1-24(2)23(28)31-25(3,15-35(24,32)33)18-11-16(9-10-19(18)26)12-20(27)21-13-30-22(14-29-21)34-17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H2,28,31)/b20-12-/t25-/m0/s1.
What are the key properties of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 498.56 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135125711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).