(5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine

C17H16F7N3O2S2 — CID 51351842

IUPAC(5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@@H](c2ccc(S(F)(F)(F)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C17H16F7N3O2S2/c1-17(13-9-11(18)5-8-14(13)19)15(30(28,29)27(2)16(25)26-17)10-3-6-12(7-4-10)31(20,21,22,23)24/h3-9,15H,1-2H3,(H2,25,26)/t15-,17-/m1/s1
InChIKeySZNFGUIXGBNALI-NVXWUHKLSA-N
MW491.45 g/mol
LogP5.17
Rot. Bonds3

About (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine

(5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51351842) has the molecular formula C17H16F7N3O2S2 and a molecular weight of 491.45 g/mol. Its IUPAC name is (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine
PubChem CID51351842
Molecular FormulaC17H16F7N3O2S2
Molecular Weight491.45 g/mol
Exact Mass491.06
IUPAC Name(5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@@H](c2ccc(S(F)(F)(F)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C17H16F7N3O2S2/c1-17(13-9-11(18)5-8-14(13)19)15(30(28,29)27(2)16(25)26-17)10-3-6-12(7-4-10)31(20,21,22,23)24/h3-9,15H,1-2H3,(H2,25,26)/t15-,17-/m1/s1
InChIKeySZNFGUIXGBNALI-NVXWUHKLSA-N
XLogP5.17
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine (CID 51351842) is (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@@H](c2ccc(S(F)(F)(F)(F)F)cc2)S1(=O)=O.
What is the InChIKey of (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is SZNFGUIXGBNALI-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H16F7N3O2S2/c1-17(13-9-11(18)5-8-14(13)19)15(30(28,29)27(2)16(25)26-17)10-3-6-12(7-4-10)31(20,21,22,23)24/h3-9,15H,1-2H3,(H2,25,26)/t15-,17-/m1/s1.
What are the key properties of (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine?
(5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 491.45 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51351842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).