2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one

C22H23BrFN3O2S — CID 158779430

IUPAC2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one
SMILESC=S1(=O)C[C@@](C)(c2cc(N3Cc4cc(Br)ccc4C3=O)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C22H23BrFN3O2S/c1-21(2)20(25)26-22(3,12-30(21,4)29)17-10-15(6-8-18(17)24)27-11-13-9-14(23)5-7-16(13)19(27)28/h5-10H,4,11-12H2,1-3H3,(H2,25,26)/t22-,30?/m0/s1
InChIKeyGRRLYLNGKMMYHE-VUUJKMBOSA-N
MW492.41 g/mol
LogP3.83
Rot. Bonds2

About 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one

2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one (PubChem CID 158779430) has the molecular formula C22H23BrFN3O2S and a molecular weight of 492.41 g/mol. Its IUPAC name is 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one
PubChem CID158779430
Molecular FormulaC22H23BrFN3O2S
Molecular Weight492.41 g/mol
Exact Mass491.07
IUPAC Name2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one
SMILESC=S1(=O)C[C@@](C)(c2cc(N3Cc4cc(Br)ccc4C3=O)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C22H23BrFN3O2S/c1-21(2)20(25)26-22(3,12-30(21,4)29)17-10-15(6-8-18(17)24)27-11-13-9-14(23)5-7-16(13)19(27)28/h5-10H,4,11-12H2,1-3H3,(H2,25,26)/t22-,30?/m0/s1
InChIKeyGRRLYLNGKMMYHE-VUUJKMBOSA-N
XLogP3.83
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one with MolForge

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Related Compounds

2-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-bromo-3H-isoindol-1-one
CID 90137944
(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 159196026
(3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 160844847
5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one
CID 144618984
5-bromo-2-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3H-isoindol-1-one
CID 158279882
5-bromo-2-(4-hydroxyphenyl)-3H-isoindol-1-one
CID 71427499
(3R)-3-(5-bromo-2-fluorophenyl)-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86728107
5-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one
CID 59543372
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone
CID 160653921
(2S,5S)-6-amino-2-(5-bromo-2-fluorophenyl)-2,5-dimethyl-3,4-dihydropyridine-5-carbonitrile
CID 126733689
5-(5-bromo-2-fluorophenyl)-2-butyl-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 123668808
(2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 126634136

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one (CID 158779430) is 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one is C=S1(=O)C[C@@](C)(c2cc(N3Cc4cc(Br)ccc4C3=O)ccc2F)N=C(N)C1(C)C.
What is the InChIKey of 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one?
The InChIKey is GRRLYLNGKMMYHE-VUUJKMBOSA-N. The full InChI is InChI=1S/C22H23BrFN3O2S/c1-21(2)20(25)26-22(3,12-30(21,4)29)17-10-15(6-8-18(17)24)27-11-13-9-14(23)5-7-16(13)19(27)28/h5-10H,4,11-12H2,1-3H3,(H2,25,26)/t22-,30?/m0/s1.
What are the key properties of 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one?
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one has a molecular weight of 492.41 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one is sourced from PubChem (CID 158779430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).