[5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid

C19H24F3N3O5S — CID 135125855

IUPAC[5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid
SMILESCN1C(NC(=O)O)=NC(C)(c2cc(C=C(F)C3CCOCC3)cc(F)c2F)CS1(O)O
InChIInChI=1S/C19H24F3N3O5S/c1-19(10-31(28,29)25(2)17(24-19)23-18(26)27)13-7-11(9-15(21)16(13)22)8-14(20)12-3-5-30-6-4-12/h7-9,12,28-29H,3-6,10H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyBGGIDFRYYOHVSK-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.15
Rot. Bonds3

About [5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid

[5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid (PubChem CID 135125855) has the molecular formula C19H24F3N3O5S and a molecular weight of 463.48 g/mol. Its IUPAC name is [5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid
PubChem CID135125855
Molecular FormulaC19H24F3N3O5S
Molecular Weight463.48 g/mol
Exact Mass463.14
IUPAC Name[5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid
SMILESCN1C(NC(=O)O)=NC(C)(c2cc(C=C(F)C3CCOCC3)cc(F)c2F)CS1(O)O
InChIInChI=1S/C19H24F3N3O5S/c1-19(10-31(28,29)25(2)17(24-19)23-18(26)27)13-7-11(9-15(21)16(13)22)8-14(20)12-3-5-30-6-4-12/h7-9,12,28-29H,3-6,10H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyBGGIDFRYYOHVSK-UHFFFAOYSA-N
XLogP4.15
TPSA114.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid?
The IUPAC name of [5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid (CID 135125855) is [5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid.
What is the SMILES notation for [5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid?
The canonical SMILES for [5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid is CN1C(NC(=O)O)=NC(C)(c2cc(C=C(F)C3CCOCC3)cc(F)c2F)CS1(O)O.
What is the InChIKey of [5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid?
The InChIKey is BGGIDFRYYOHVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O5S/c1-19(10-31(28,29)25(2)17(24-19)23-18(26)27)13-7-11(9-15(21)16(13)22)8-14(20)12-3-5-30-6-4-12/h7-9,12,28-29H,3-6,10H2,1-2H3,(H,23,24)(H,26,27).
What are the key properties of [5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid?
[5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid has a molecular weight of 463.48 g/mol, XLogP of 4.15, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,3-difluoro-5-[2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid is sourced from PubChem (CID 135125855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).