2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid

C21H21BrFNO4S — CID 54039332

About 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid

2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 54039332) has the molecular formula C21H21BrFNO4S and a molecular weight of 482.37 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
• PubChem CID: 54039332
• Molecular Formula: C21H21BrFNO4S
• Molecular Weight: 482.37 g/mol
• Exact Mass: 481.04
• IUPAC Name: 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
• SMILES: CC(C)(C)Oc1ccc2c(c1)N(Cc1ccc(Br)cc1F)C(=O)C(CC(=O)O)S2
• InChI: InChI=1S/C21H21BrFNO4S/c1-21(2,3)28-14-6-7-17-16(9-14)24(20(27)18(29-17)10-19(25)26)11-12-4-5-13(22)8-15(12)23/h4-9,18H,10-11H2,1-3H3,(H,25,26)
• InChIKey: LLFPFTPQWYJQKQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.37
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?

The IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 54039332) is 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

What is the SMILES notation for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?

The canonical SMILES for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is CC(C)(C)Oc1ccc2c(c1)N(Cc1ccc(Br)cc1F)C(=O)C(CC(=O)O)S2.

What is the InChIKey of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?

The InChIKey is LLFPFTPQWYJQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFNO4S/c1-21(2,3)28-14-6-7-17-16(9-14)24(20(27)18(29-17)10-19(25)26)11-12-4-5-13(22)8-15(12)23/h4-9,18H,10-11H2,1-3H3,(H,25,26).

What are the key properties of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?

2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 482.37 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 54039332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).