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

C21H21BrFNO3S — CID 54533179

IUPAC2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCCCCc1ccc2c(c1)N(Cc1ccc(Br)cc1F)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C21H21BrFNO3S/c1-2-3-4-13-5-8-18-17(9-13)24(21(27)19(28-18)11-20(25)26)12-14-6-7-15(22)10-16(14)23/h5-10,19H,2-4,11-12H2,1H3,(H,25,26)
InChIKeyYXYMUNBSDAVQKM-UHFFFAOYSA-N
MW466.37 g/mol
LogP5.41
Rot. Bonds7

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

2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 54533179) has the molecular formula C21H21BrFNO3S and a molecular weight of 466.37 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
PubChem CID54533179
Molecular FormulaC21H21BrFNO3S
Molecular Weight466.37 g/mol
Exact Mass465.04
IUPAC Name2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCCCCc1ccc2c(c1)N(Cc1ccc(Br)cc1F)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C21H21BrFNO3S/c1-2-3-4-13-5-8-18-17(9-13)24(21(27)19(28-18)11-20(25)26)12-14-6-7-15(22)10-16(14)23/h5-10,19H,2-4,11-12H2,1H3,(H,25,26)
InChIKeyYXYMUNBSDAVQKM-UHFFFAOYSA-N
XLogP5.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 54533179) is 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid is CCCCc1ccc2c(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-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is YXYMUNBSDAVQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFNO3S/c1-2-3-4-13-5-8-18-17(9-13)24(21(27)19(28-18)11-20(25)26)12-14-6-7-15(22)10-16(14)23/h5-10,19H,2-4,11-12H2,1H3,(H,25,26).
What are the key properties of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 466.37 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 54533179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).