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

C20H20ClF2N3O2S — CID 135125878

IUPAC(3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H20ClF2N3O2S/c1-19(2)18(24)26-20(3,11-29(19,27)28)14-8-12(4-6-15(14)22)9-16(23)17-7-5-13(21)10-25-17/h4-10H,11H2,1-3H3,(H2,24,26)/b16-9-/t20-/m0/s1
InChIKeyFJUITDHHAAGQMS-CPYXBQISSA-N
MW439.92 g/mol
LogP4.12
Rot. Bonds3

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

(3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135125878) has the molecular formula C20H20ClF2N3O2S and a molecular weight of 439.92 g/mol. Its IUPAC name is (3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID135125878
Molecular FormulaC20H20ClF2N3O2S
Molecular Weight439.92 g/mol
Exact Mass439.09
IUPAC Name(3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H20ClF2N3O2S/c1-19(2)18(24)26-20(3,11-29(19,27)28)14-8-12(4-6-15(14)22)9-16(23)17-7-5-13(21)10-25-17/h4-10H,11H2,1-3H3,(H2,24,26)/b16-9-/t20-/m0/s1
InChIKeyFJUITDHHAAGQMS-CPYXBQISSA-N
XLogP4.12
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-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 (3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135125878) is (3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)CS1(=O)=O.
What is the InChIKey of (3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is FJUITDHHAAGQMS-CPYXBQISSA-N. The full InChI is InChI=1S/C20H20ClF2N3O2S/c1-19(2)18(24)26-20(3,11-29(19,27)28)14-8-12(4-6-15(14)22)9-16(23)17-7-5-13(21)10-25-17/h4-10H,11H2,1-3H3,(H2,24,26)/b16-9-/t20-/m0/s1.
What are the key properties of (3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 439.92 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135125878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).