(5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C19H16ClF5N4O2S — CID 135126398

IUPAC(5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-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)c3ncc(C(F)(F)F)cc3Cl)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H16ClF5N4O2S/c1-18(9-32(30,31)29(2)17(26)28-18)12-5-10(3-4-14(12)21)6-15(22)16-13(20)7-11(8-27-16)19(23,24)25/h3-8H,9H2,1-2H3,(H2,26,28)/b15-6-/t18-/m0/s1
InChIKeyFETNHRVYDCSXRL-HMMSMWIJSA-N
MW494.87 g/mol
LogP4.17
Rot. Bonds3

About (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 135126398) has the molecular formula C19H16ClF5N4O2S and a molecular weight of 494.87 g/mol. Its IUPAC name is (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID135126398
Molecular FormulaC19H16ClF5N4O2S
Molecular Weight494.87 g/mol
Exact Mass494.06
IUPAC Name(5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-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)c3ncc(C(F)(F)F)cc3Cl)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H16ClF5N4O2S/c1-18(9-32(30,31)29(2)17(26)28-18)12-5-10(3-4-14(12)21)6-15(22)16-13(20)7-11(8-27-16)19(23,24)25/h3-8H,9H2,1-2H3,(H2,26,28)/b15-6-/t18-/m0/s1
InChIKeyFETNHRVYDCSXRL-HMMSMWIJSA-N
XLogP4.17
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.87
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 135126398) is (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-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)c3ncc(C(F)(F)F)cc3Cl)ccc2F)CS1(=O)=O.
What is the InChIKey of (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is FETNHRVYDCSXRL-HMMSMWIJSA-N. The full InChI is InChI=1S/C19H16ClF5N4O2S/c1-18(9-32(30,31)29(2)17(26)28-18)12-5-10(3-4-14(12)21)6-15(22)16-13(20)7-11(8-27-16)19(23,24)25/h3-8H,9H2,1-2H3,(H2,26,28)/b15-6-/t18-/m0/s1.
What are the key properties of (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 494.87 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 135126398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).