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

C21H21BrFN3O3S — CID 90137944

IUPAC2-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-bromo-3H-isoindol-1-one
SMILESCC1(c2cc(N3Cc4cc(Br)ccc4C3=O)ccc2F)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C21H21BrFN3O3S/c1-20(2)19(24)25-21(3,11-30(20,28)29)16-9-14(5-7-17(16)23)26-10-12-8-13(22)4-6-15(12)18(26)27/h4-9H,10-11H2,1-3H3,(H2,24,25)
InChIKeySERIDBXYYFBUPP-UHFFFAOYSA-N
MW494.39 g/mol
LogP3.53
Rot. Bonds2

About 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

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 (PubChem CID 90137944) has the molecular formula C21H21BrFN3O3S and a molecular weight of 494.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-bromo-3H-isoindol-1-one
PubChem CID90137944
Molecular FormulaC21H21BrFN3O3S
Molecular Weight494.39 g/mol
Exact Mass493.05
IUPAC Name2-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-bromo-3H-isoindol-1-one
SMILESCC1(c2cc(N3Cc4cc(Br)ccc4C3=O)ccc2F)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C21H21BrFN3O3S/c1-20(2)19(24)25-21(3,11-30(20,28)29)16-9-14(5-7-17(16)23)26-10-12-8-13(22)4-6-15(12)18(26)27/h4-9H,10-11H2,1-3H3,(H2,24,25)
InChIKeySERIDBXYYFBUPP-UHFFFAOYSA-N
XLogP3.53
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(c2cc(N3Cc4cc(Br)ccc4C3=O)ccc2F)CS(=O)(=O)C(C)(C)C(N)=N1.
What is the InChIKey of 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?
The InChIKey is SERIDBXYYFBUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O3S/c1-20(2)19(24)25-21(3,11-30(20,28)29)16-9-14(5-7-17(16)23)26-10-12-8-13(22)4-6-15(12)18(26)27/h4-9H,10-11H2,1-3H3,(H2,24,25).
What are the key properties of 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?
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 has a molecular weight of 494.39 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90137944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).