2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid

C18H15BrFNO3S — CID 10025347

IUPAC2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCc1cccc2c1N(Cc1ccc(Br)cc1F)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C18H15BrFNO3S/c1-10-3-2-4-14-17(10)21(18(24)15(25-14)8-16(22)23)9-11-5-6-12(19)7-13(11)20/h2-7,15H,8-9H2,1H3,(H,22,23)
InChIKeyGYLBKTWOSUJIHT-UHFFFAOYSA-N
MW424.29 g/mol
LogP4.38
Rot. Bonds4

About 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid

2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 10025347) has the molecular formula C18H15BrFNO3S and a molecular weight of 424.29 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
PubChem CID10025347
Molecular FormulaC18H15BrFNO3S
Molecular Weight424.29 g/mol
Exact Mass422.99
IUPAC Name2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCc1cccc2c1N(Cc1ccc(Br)cc1F)C(=O)C(CC(=O)O)S2
InChIInChI=1S/C18H15BrFNO3S/c1-10-3-2-4-14-17(10)21(18(24)15(25-14)8-16(22)23)9-11-5-6-12(19)7-13(11)20/h2-7,15H,8-9H2,1H3,(H,22,23)
InChIKeyGYLBKTWOSUJIHT-UHFFFAOYSA-N
XLogP4.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid with MolForge

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Related Compounds

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]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate
CID 10367343
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-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid
CID 54167984
ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate
CID 10411725
ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate
CID 70484776
butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate
CID 54122525
2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54224255
2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10253147
2-[(4-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773365
2-(4-bromo-2-fluorophenyl)-1-(2-methylphenyl)ethanone
CID 55096453

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 10025347) is 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid is Cc1cccc2c1N(Cc1ccc(Br)cc1F)C(=O)C(CC(=O)O)S2.
What is the InChIKey of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is GYLBKTWOSUJIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO3S/c1-10-3-2-4-14-17(10)21(18(24)15(25-14)8-16(22)23)9-11-5-6-12(19)7-13(11)20/h2-7,15H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 424.29 g/mol, XLogP of 4.38, 4 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]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 10025347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).