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

C21H19ClF5N3O2S — CID 135126294

IUPAC(3R)-3-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-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)c3ncc(C(F)(F)F)cc3Cl)ccc2F)CS1(=O)=O
InChIInChI=1S/C21H19ClF5N3O2S/c1-19(2)18(28)30-20(3,10-33(19,31)32)13-6-11(4-5-15(13)23)7-16(24)17-14(22)8-12(9-29-17)21(25,26)27/h4-9H,10H2,1-3H3,(H2,28,30)/b16-7-/t20-/m0/s1
InChIKeyKPJOVXBLKQILFN-YYFKYVOKSA-N
MW507.91 g/mol
LogP5.14
Rot. Bonds3

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

(3R)-3-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135126294) has the molecular formula C21H19ClF5N3O2S and a molecular weight of 507.91 g/mol. Its IUPAC name is (3R)-3-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID135126294
Molecular FormulaC21H19ClF5N3O2S
Molecular Weight507.91 g/mol
Exact Mass507.08
IUPAC Name(3R)-3-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-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)c3ncc(C(F)(F)F)cc3Cl)ccc2F)CS1(=O)=O
InChIInChI=1S/C21H19ClF5N3O2S/c1-19(2)18(28)30-20(3,10-33(19,31)32)13-6-11(4-5-15(13)23)7-16(24)17-14(22)8-12(9-29-17)21(25,26)27/h4-9H,10H2,1-3H3,(H2,28,30)/b16-7-/t20-/m0/s1
InChIKeyKPJOVXBLKQILFN-YYFKYVOKSA-N
XLogP5.14
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.91
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-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-[3-chloro-5-(trifluoromethyl)-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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135126294) is (3R)-3-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-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-[3-chloro-5-(trifluoromethyl)-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-[3-chloro-5-(trifluoromethyl)-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)c3ncc(C(F)(F)F)cc3Cl)ccc2F)CS1(=O)=O.
What is the InChIKey of (3R)-3-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is KPJOVXBLKQILFN-YYFKYVOKSA-N. The full InChI is InChI=1S/C21H19ClF5N3O2S/c1-19(2)18(28)30-20(3,10-33(19,31)32)13-6-11(4-5-15(13)23)7-16(24)17-14(22)8-12(9-29-17)21(25,26)27/h4-9H,10H2,1-3H3,(H2,28,30)/b16-7-/t20-/m0/s1.
What are the key properties of (3R)-3-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 507.91 g/mol, XLogP of 5.14, 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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135126294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).