2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile

C25H16BrF2N3O3S — CID 46276635

IUPAC2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C1c1cc(Br)ccc1F)S(=O)(=O)N(Cc1ccccc1F)c1ccccc12
InChIInChI=1S/C25H16BrF2N3O3S/c26-15-9-10-20(28)17(11-15)22-18(12-29)25(30)34-23-16-6-2-4-8-21(16)31(35(32,33)24(22)23)13-14-5-1-3-7-19(14)27/h1-11,22H,13,30H2
InChIKeyBWGGZTOWGGLLHB-UHFFFAOYSA-N
MW556.39 g/mol
LogP5.25
Rot. Bonds3

About 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile

2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (PubChem CID 46276635) has the molecular formula C25H16BrF2N3O3S and a molecular weight of 556.39 g/mol. Its IUPAC name is 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
PubChem CID46276635
Molecular FormulaC25H16BrF2N3O3S
Molecular Weight556.39 g/mol
Exact Mass555.01
IUPAC Name2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C1c1cc(Br)ccc1F)S(=O)(=O)N(Cc1ccccc1F)c1ccccc12
InChIInChI=1S/C25H16BrF2N3O3S/c26-15-9-10-20(28)17(11-15)22-18(12-29)25(30)34-23-16-6-2-4-8-21(16)31(35(32,33)24(22)23)13-14-5-1-3-7-19(14)27/h1-11,22H,13,30H2
InChIKeyBWGGZTOWGGLLHB-UHFFFAOYSA-N
XLogP5.25
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.39
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (CID 46276635) is 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is N#CC1=C(N)OC2=C(C1c1cc(Br)ccc1F)S(=O)(=O)N(Cc1ccccc1F)c1ccccc12.
What is the InChIKey of 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The InChIKey is BWGGZTOWGGLLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrF2N3O3S/c26-15-9-10-20(28)17(11-15)22-18(12-29)25(30)34-23-16-6-2-4-8-21(16)31(35(32,33)24(22)23)13-14-5-1-3-7-19(14)27/h1-11,22H,13,30H2.
What are the key properties of 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile has a molecular weight of 556.39 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is sourced from PubChem (CID 46276635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).