4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile

C20H18F2N4O2S — CID 135125014

IUPAC4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cc3)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H18F2N4O2S/c1-20(12-29(27,28)26(2)19(24)25-20)16-9-14(5-8-17(16)21)10-18(22)15-6-3-13(11-23)4-7-15/h3-10H,12H2,1-2H3,(H2,24,25)/b18-10-/t20-/m0/s1
InChIKeyHPWHBXBGZYSHGZ-JYWRCUDFSA-N
MW416.45 g/mol
LogP2.97
Rot. Bonds3

About 4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile

4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile (PubChem CID 135125014) has the molecular formula C20H18F2N4O2S and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile
PubChem CID135125014
Molecular FormulaC20H18F2N4O2S
Molecular Weight416.45 g/mol
Exact Mass416.11
IUPAC Name4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cc3)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H18F2N4O2S/c1-20(12-29(27,28)26(2)19(24)25-20)16-9-14(5-8-17(16)21)10-18(22)15-6-3-13(11-23)4-7-15/h3-10H,12H2,1-2H3,(H2,24,25)/b18-10-/t20-/m0/s1
InChIKeyHPWHBXBGZYSHGZ-JYWRCUDFSA-N
XLogP2.97
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile?
The IUPAC name of 4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile (CID 135125014) is 4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile?
The canonical SMILES for 4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile is CN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cc3)ccc2F)CS1(=O)=O.
What is the InChIKey of 4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile?
The InChIKey is HPWHBXBGZYSHGZ-JYWRCUDFSA-N. The full InChI is InChI=1S/C20H18F2N4O2S/c1-20(12-29(27,28)26(2)19(24)25-20)16-9-14(5-8-17(16)21)10-18(22)15-6-3-13(11-23)4-7-15/h3-10H,12H2,1-2H3,(H2,24,25)/b18-10-/t20-/m0/s1.
What are the key properties of 4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile?
4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile has a molecular weight of 416.45 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]benzonitrile is sourced from PubChem (CID 135125014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).