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

C19H19ClF2N4O3S — CID 135126465

IUPAC(5R)-5-[5-[(Z)-2-(5-chloro-4-methoxy-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCOc1cc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)ncc1Cl
InChIInChI=1S/C19H19ClF2N4O3S/c1-19(10-30(27,28)26(2)18(23)25-19)12-6-11(4-5-14(12)21)7-15(22)16-8-17(29-3)13(20)9-24-16/h4-9H,10H2,1-3H3,(H2,23,25)/b15-7-/t19-/m0/s1
InChIKeyBKIFKSWYFQGVPM-GDMVIRIFSA-N
MW456.90 g/mol
LogP3.16
Rot. Bonds4

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

(5R)-5-[5-[(Z)-2-(5-chloro-4-methoxy-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 135126465) has the molecular formula C19H19ClF2N4O3S and a molecular weight of 456.90 g/mol. Its IUPAC name is (5R)-5-[5-[(Z)-2-(5-chloro-4-methoxy-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-(5-chloro-4-methoxy-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID135126465
Molecular FormulaC19H19ClF2N4O3S
Molecular Weight456.90 g/mol
Exact Mass456.08
IUPAC Name(5R)-5-[5-[(Z)-2-(5-chloro-4-methoxy-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCOc1cc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)ncc1Cl
InChIInChI=1S/C19H19ClF2N4O3S/c1-19(10-30(27,28)26(2)18(23)25-19)12-6-11(4-5-14(12)21)7-15(22)16-8-17(29-3)13(20)9-24-16/h4-9H,10H2,1-3H3,(H2,23,25)/b15-7-/t19-/m0/s1
InChIKeyBKIFKSWYFQGVPM-GDMVIRIFSA-N
XLogP3.16
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R)-5-[5-[(Z)-2-(5-chloro-4-methoxy-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-(5-chloro-4-methoxy-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-(5-chloro-4-methoxy-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 135126465) is (5R)-5-[5-[(Z)-2-(5-chloro-4-methoxy-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-(5-chloro-4-methoxy-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-(5-chloro-4-methoxy-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is COc1cc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)ncc1Cl.
What is the InChIKey of (5R)-5-[5-[(Z)-2-(5-chloro-4-methoxy-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is BKIFKSWYFQGVPM-GDMVIRIFSA-N. The full InChI is InChI=1S/C19H19ClF2N4O3S/c1-19(10-30(27,28)26(2)18(23)25-19)12-6-11(4-5-14(12)21)7-15(22)16-8-17(29-3)13(20)9-24-16/h4-9H,10H2,1-3H3,(H2,23,25)/b15-7-/t19-/m0/s1.
What are the key properties of (5R)-5-[5-[(Z)-2-(5-chloro-4-methoxy-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[5-[(Z)-2-(5-chloro-4-methoxy-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 456.90 g/mol, XLogP of 3.16, 4 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-(5-chloro-4-methoxy-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 135126465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).