(3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide

C20H19ClF3N3O2S — CID 162008721

IUPAC(3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide
SMILESCC1=N[C@](C)(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)C(F)S(=O)(=O)C1(C)C
InChIInChI=1S/C20H19ClF3N3O2S/c1-11-19(2,3)30(28,29)18(24)20(4,27-11)13-7-12(5-6-14(13)22)8-15(23)16-9-26-17(21)10-25-16/h5-10,18H,1-4H3/b15-8-/t18?,20-/m1/s1
InChIKeyZZCIZGPXHLMCBQ-SPQGXCHTSA-N
MW457.91 g/mol
LogP4.92
Rot. Bonds3

About (3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide

(3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide (PubChem CID 162008721) has the molecular formula C20H19ClF3N3O2S and a molecular weight of 457.91 g/mol. Its IUPAC name is (3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide
PubChem CID162008721
Molecular FormulaC20H19ClF3N3O2S
Molecular Weight457.91 g/mol
Exact Mass457.08
IUPAC Name(3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide
SMILESCC1=N[C@](C)(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)C(F)S(=O)(=O)C1(C)C
InChIInChI=1S/C20H19ClF3N3O2S/c1-11-19(2,3)30(28,29)18(24)20(4,27-11)13-7-12(5-6-14(13)22)8-15(23)16-9-26-17(21)10-25-16/h5-10,18H,1-4H3/b15-8-/t18?,20-/m1/s1
InChIKeyZZCIZGPXHLMCBQ-SPQGXCHTSA-N
XLogP4.92
TPSA72.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide with MolForge

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Related Compounds

[(1R,4R,5S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamic acid
CID 135126457
(8R)-8-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-6-amine
CID 135125041
(1S,5S,6S,7S)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,5,7-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126557648
ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate
CID 135125708
dicesium;(3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide;cyclopentylmethanol;(3R)-3-[5-[(Z)-2-[5-(cyclopentylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;cyclopentylmethyl N-[(3R)-3-[5-[(Z)-2-[5-(cyclopentylmethoxy)pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride;oxido formate
CID 159616157
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135126301
(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
CID 135125154
[(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol
CID 154601210
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 135285433
[(1S,5S,6R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-3-[(4-methoxyphenyl)methylimino]-5-methyl-2-thia-4-azabicyclo[4.1.0]heptan-1-yl]methanol
CID 137033624
5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
CID 126524044
(1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
CID 135126330

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide?
The IUPAC name of (3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide (CID 162008721) is (3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide.
What is the SMILES notation for (3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide?
The canonical SMILES for (3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide is CC1=N[C@](C)(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)C(F)S(=O)(=O)C1(C)C.
What is the InChIKey of (3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide?
The InChIKey is ZZCIZGPXHLMCBQ-SPQGXCHTSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2S/c1-11-19(2,3)30(28,29)18(24)20(4,27-11)13-7-12(5-6-14(13)22)8-15(23)16-9-26-17(21)10-25-16/h5-10,18H,1-4H3/b15-8-/t18?,20-/m1/s1.
What are the key properties of (3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide?
(3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide has a molecular weight of 457.91 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide is sourced from PubChem (CID 162008721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).