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

C22H21F3N4O3S — CID 135125153

IUPAC(2S,3R)-2-fluoro-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]3F)c2)cn1
InChIInChI=1S/C22H21F3N4O3S/c1-5-8-32-18-12-27-17(11-28-18)16(24)10-13-6-7-15(23)14(9-13)22(4)19(25)33(30,31)21(2,3)20(26)29-22/h1,6-7,9-12,19H,8H2,2-4H3,(H2,26,29)/b16-10-/t19-,22+/m0/s1
InChIKeyYAFQXDBLHCFXJR-RFVWLHOTSA-N
MW478.50 g/mol
LogP3.17
Rot. Bonds5

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

(2S,3R)-2-fluoro-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135125153) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is (2S,3R)-2-fluoro-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(2S,3R)-2-fluoro-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID135125153
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name(2S,3R)-2-fluoro-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]3F)c2)cn1
InChIInChI=1S/C22H21F3N4O3S/c1-5-8-32-18-12-27-17(11-28-18)16(24)10-13-6-7-15(23)14(9-13)22(4)19(25)33(30,31)21(2,3)20(26)29-22/h1,6-7,9-12,19H,8H2,2-4H3,(H2,26,29)/b16-10-/t19-,22+/m0/s1
InChIKeyYAFQXDBLHCFXJR-RFVWLHOTSA-N
XLogP3.17
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-fluoro-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (2S,3R)-2-fluoro-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135125153) is (2S,3R)-2-fluoro-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (2S,3R)-2-fluoro-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (2S,3R)-2-fluoro-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]3F)c2)cn1.
What is the InChIKey of (2S,3R)-2-fluoro-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is YAFQXDBLHCFXJR-RFVWLHOTSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-5-8-32-18-12-27-17(11-28-18)16(24)10-13-6-7-15(23)14(9-13)22(4)19(25)33(30,31)21(2,3)20(26)29-22/h1,6-7,9-12,19H,8H2,2-4H3,(H2,26,29)/b16-10-/t19-,22+/m0/s1.
What are the key properties of (2S,3R)-2-fluoro-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(2S,3R)-2-fluoro-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 478.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-fluoro-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135125153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).