(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C22H20F2N4O2S — CID 135126134

IUPAC(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3cc4ccccc4cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C22H20F2N4O2S/c1-22(13-31(29,30)28(2)21(25)27-22)17-9-14(7-8-18(17)23)10-19(24)20-11-15-5-3-4-6-16(15)12-26-20/h3-12H,13H2,1-2H3,(H2,25,27)/b19-10-/t22-/m0/s1
InChIKeyLKFDPAXLHILZGB-BQHBEAIMSA-N
MW442.49 g/mol
LogP3.65
Rot. Bonds3

About (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 135126134) has the molecular formula C22H20F2N4O2S and a molecular weight of 442.49 g/mol. Its IUPAC name is (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID135126134
Molecular FormulaC22H20F2N4O2S
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC Name(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3cc4ccccc4cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C22H20F2N4O2S/c1-22(13-31(29,30)28(2)21(25)27-22)17-9-14(7-8-18(17)23)10-19(24)20-11-15-5-3-4-6-16(15)12-26-20/h3-12H,13H2,1-2H3,(H2,25,27)/b19-10-/t22-/m0/s1
InChIKeyLKFDPAXLHILZGB-BQHBEAIMSA-N
XLogP3.65
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Related Compounds

(5R)-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126437
(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135125777
6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135125833
2-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-chloropyridine-4-carbonitrile
CID 135125685
(5R)-5-[5-[(Z)-2-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135125928
(5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126298
4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol
CID 135125373
(5R)-5-[5-[(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135125722
5-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135125724
(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanothiophen-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 154601207
6-[(Z)-2-[3-[(5R)-3-amino-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]-4-fluoropyridine-3-carbonitrile
CID 135125783
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 135126134) is (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3cc4ccccc4cn3)ccc2F)CS1(=O)=O.
What is the InChIKey of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is LKFDPAXLHILZGB-BQHBEAIMSA-N. The full InChI is InChI=1S/C22H20F2N4O2S/c1-22(13-31(29,30)28(2)21(25)27-22)17-9-14(7-8-18(17)23)10-19(24)20-11-15-5-3-4-6-16(15)12-26-20/h3-12H,13H2,1-2H3,(H2,25,27)/b19-10-/t22-/m0/s1.
What are the key properties of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 442.49 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 135126134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).