(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine

C23H21F2N3O2S — CID 51352473

IUPAC(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2ccc(F)cc2F)[C@@H](c2ccc(-c3ccccc3)cc2)S1(=O)=O
InChIInChI=1S/C23H21F2N3O2S/c1-23(19-13-12-18(24)14-20(19)25)21(31(29,30)28(2)22(26)27-23)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,21H,1-2H3,(H2,26,27)/t21-,23-/m1/s1
InChIKeyIMBZAPVOEOGXGV-FYYLOGMGSA-N
MW441.50 g/mol
LogP4.18
Rot. Bonds3

About (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine

(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51352473) has the molecular formula C23H21F2N3O2S and a molecular weight of 441.50 g/mol. Its IUPAC name is (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine
PubChem CID51352473
Molecular FormulaC23H21F2N3O2S
Molecular Weight441.50 g/mol
Exact Mass441.13
IUPAC Name(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2ccc(F)cc2F)[C@@H](c2ccc(-c3ccccc3)cc2)S1(=O)=O
InChIInChI=1S/C23H21F2N3O2S/c1-23(19-13-12-18(24)14-20(19)25)21(31(29,30)28(2)22(26)27-23)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,21H,1-2H3,(H2,26,27)/t21-,23-/m1/s1
InChIKeyIMBZAPVOEOGXGV-FYYLOGMGSA-N
XLogP4.18
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine (CID 51352473) is (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2ccc(F)cc2F)[C@@H](c2ccc(-c3ccccc3)cc2)S1(=O)=O.
What is the InChIKey of (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is IMBZAPVOEOGXGV-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H21F2N3O2S/c1-23(19-13-12-18(24)14-20(19)25)21(31(29,30)28(2)22(26)27-23)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,21H,1-2H3,(H2,26,27)/t21-,23-/m1/s1.
What are the key properties of (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine?
(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 441.50 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51352473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).