(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

C21H21F2N3O4S — CID 135125722

IUPAC(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
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc4c(c3)OCCO4)ccc2F)CS1(=O)=O
InChIInChI=1S/C21H21F2N3O4S/c1-21(12-31(27,28)26(2)20(24)25-21)15-9-13(3-5-16(15)22)10-17(23)14-4-6-18-19(11-14)30-8-7-29-18/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,25)/b17-10-/t21-/m0/s1
InChIKeyMTRWBNJJZRXCMU-OIOSCTRGSA-N
MW449.48 g/mol
LogP2.87
Rot. Bonds3

About (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

(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 (PubChem CID 135125722) has the molecular formula C21H21F2N3O4S and a molecular weight of 449.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135125722
Molecular FormulaC21H21F2N3O4S
Molecular Weight449.48 g/mol
Exact Mass449.12
IUPAC Name(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
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc4c(c3)OCCO4)ccc2F)CS1(=O)=O
InChIInChI=1S/C21H21F2N3O4S/c1-21(12-31(27,28)26(2)20(24)25-21)15-9-13(3-5-16(15)22)10-17(23)14-4-6-18-19(11-14)30-8-7-29-18/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,25)/b17-10-/t21-/m0/s1
InChIKeyMTRWBNJJZRXCMU-OIOSCTRGSA-N
XLogP2.87
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc4c(c3)OCCO4)ccc2F)CS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is MTRWBNJJZRXCMU-OIOSCTRGSA-N. The full InChI is InChI=1S/C21H21F2N3O4S/c1-21(12-31(27,28)26(2)20(24)25-21)15-9-13(3-5-16(15)22)10-17(23)14-4-6-18-19(11-14)30-8-7-29-18/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,25)/b17-10-/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.48 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135125722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).