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

C22H23BrFNO3S — CID 54167984

IUPAC2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid
SMILESCCCCCc1ccc2c(c1)N(Cc1ccc(Br)cc1F)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C22H23BrFNO3S/c1-2-3-4-5-14-6-9-19-18(10-14)25(22(28)20(29-19)12-21(26)27)13-15-7-8-16(23)11-17(15)24/h6-11,20H,2-5,12-13H2,1H3,(H,26,27)
InChIKeyOSZJLFUBFQFWPK-UHFFFAOYSA-N
MW480.40 g/mol
LogP5.80
Rot. Bonds8

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

2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 54167984) has the molecular formula C22H23BrFNO3S and a molecular weight of 480.40 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid
PubChem CID54167984
Molecular FormulaC22H23BrFNO3S
Molecular Weight480.40 g/mol
Exact Mass479.06
IUPAC Name2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid
SMILESCCCCCc1ccc2c(c1)N(Cc1ccc(Br)cc1F)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C22H23BrFNO3S/c1-2-3-4-5-14-6-9-19-18(10-14)25(22(28)20(29-19)12-21(26)27)13-15-7-8-16(23)11-17(15)24/h6-11,20H,2-5,12-13H2,1H3,(H,26,27)
InChIKeyOSZJLFUBFQFWPK-UHFFFAOYSA-N
XLogP5.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54533179
2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54039332
2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 67754861
butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate
CID 54122525
2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10025347
2-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54440639
2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10478394
ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate
CID 10411725
2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid
CID 54186814
2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54224255
ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate
CID 10367343
2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54250334

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid (CID 54167984) is 2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid is CCCCCc1ccc2c(c1)N(Cc1ccc(Br)cc1F)C(=O)C(CC(=O)O)S2.
What is the InChIKey of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is OSZJLFUBFQFWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFNO3S/c1-2-3-4-5-14-6-9-19-18(10-14)25(22(28)20(29-19)12-21(26)27)13-15-7-8-16(23)11-17(15)24/h6-11,20H,2-5,12-13H2,1H3,(H,26,27).
What are the key properties of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid?
2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 480.40 g/mol, XLogP of 5.80, 8 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]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 54167984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).