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

C26H19BrFN3O4S — CID 46276716

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

2-amino-4-(5-bromo-2-fluorophenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (PubChem CID 46276716) has the molecular formula C26H19BrFN3O4S and a molecular weight of 568.42 g/mol. Its IUPAC name is 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
• PubChem CID: 46276716
• Molecular Formula: C26H19BrFN3O4S
• Molecular Weight: 568.42 g/mol
• Exact Mass: 567.03
• IUPAC Name: 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
• SMILES: COc1cccc(CN2c3ccccc3C3=C(C(c4cc(Br)ccc4F)C(C#N)=C(N)O3)S2(=O)=O)c1
• InChI: InChI=1S/C26H19BrFN3O4S/c1-34-17-6-4-5-15(11-17)14-31-22-8-3-2-7-18(22)24-25(36(31,32)33)23(20(13-29)26(30)35-24)19-12-16(27)9-10-21(19)28/h2-12,23H,14,30H2,1H3
• InChIKey: HZOAIVKTQNULAZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 105.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.42
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (CID 46276716) is 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is COc1cccc(CN2c3ccccc3C3=C(C(c4cc(Br)ccc4F)C(C#N)=C(N)O3)S2(=O)=O)c1.

What is the InChIKey of 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?

The InChIKey is HZOAIVKTQNULAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrFN3O4S/c1-34-17-6-4-5-15(11-17)14-31-22-8-3-2-7-18(22)24-25(36(31,32)33)23(20(13-29)26(30)35-24)19-12-16(27)9-10-21(19)28/h2-12,23H,14,30H2,1H3.

What are the key properties of 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?

2-amino-4-(5-bromo-2-fluorophenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile has a molecular weight of 568.42 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(5-bromo-2-fluorophenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is sourced from PubChem (CID 46276716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).