(3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C21H22ClFN2O2S — CID 135125898

IUPAC(3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-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/c3ccc(Cl)cc3)ccc2F)CS1(=O)=O
InChIInChI=1S/C21H22ClFN2O2S/c1-20(2)19(24)25-21(3,13-28(20,26)27)17-12-15(8-11-18(17)23)5-4-14-6-9-16(22)10-7-14/h4-12H,13H2,1-3H3,(H2,24,25)/b5-4+/t21-/m0/s1
InChIKeyPCOXDXAAPSNFFJ-FNEOHHHZSA-N
MW420.94 g/mol
LogP4.43
Rot. Bonds3

About (3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135125898) has the molecular formula C21H22ClFN2O2S and a molecular weight of 420.94 g/mol. Its IUPAC name is (3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID135125898
Molecular FormulaC21H22ClFN2O2S
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC Name(3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-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/c3ccc(Cl)cc3)ccc2F)CS1(=O)=O
InChIInChI=1S/C21H22ClFN2O2S/c1-20(2)19(24)25-21(3,13-28(20,26)27)17-12-15(8-11-18(17)23)5-4-14-6-9-16(22)10-7-14/h4-12H,13H2,1-3H3,(H2,24,25)/b5-4+/t21-/m0/s1
InChIKeyPCOXDXAAPSNFFJ-FNEOHHHZSA-N
XLogP4.43
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135125898) is (3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-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/c3ccc(Cl)cc3)ccc2F)CS1(=O)=O.
What is the InChIKey of (3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is PCOXDXAAPSNFFJ-FNEOHHHZSA-N. The full InChI is InChI=1S/C21H22ClFN2O2S/c1-20(2)19(24)25-21(3,13-28(20,26)27)17-12-15(8-11-18(17)23)5-4-14-6-9-16(22)10-7-14/h4-12H,13H2,1-3H3,(H2,24,25)/b5-4+/t21-/m0/s1.
What are the key properties of (3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 420.94 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[(E)-2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135125898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).