4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid

C26H24FNO3S — CID 70843853

IUPAC4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
SMILESCc1ccc(CN2C(=O)C(C)(Cc3ccc(C(=O)O)cc3)Sc3c(F)cccc32)c(C)c1
InChIInChI=1S/C26H24FNO3S/c1-16-7-10-20(17(2)13-16)15-28-22-6-4-5-21(27)23(22)32-26(3,25(28)31)14-18-8-11-19(12-9-18)24(29)30/h4-13H,14-15H2,1-3H3,(H,29,30)
InChIKeyGLTKTMACPRHZKV-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.78
Rot. Bonds5

About 4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid

4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid (PubChem CID 70843853) has the molecular formula C26H24FNO3S and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
PubChem CID70843853
Molecular FormulaC26H24FNO3S
Molecular Weight449.55 g/mol
Exact Mass449.15
IUPAC Name4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
SMILESCc1ccc(CN2C(=O)C(C)(Cc3ccc(C(=O)O)cc3)Sc3c(F)cccc32)c(C)c1
InChIInChI=1S/C26H24FNO3S/c1-16-7-10-20(17(2)13-16)15-28-22-6-4-5-21(27)23(22)32-26(3,25(28)31)14-18-8-11-19(12-9-18)24(29)30/h4-13H,14-15H2,1-3H3,(H,29,30)
InChIKeyGLTKTMACPRHZKV-UHFFFAOYSA-N
XLogP5.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid (CID 70843853) is 4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid is Cc1ccc(CN2C(=O)C(C)(Cc3ccc(C(=O)O)cc3)Sc3c(F)cccc32)c(C)c1.
What is the InChIKey of 4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The InChIKey is GLTKTMACPRHZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO3S/c1-16-7-10-20(17(2)13-16)15-28-22-6-4-5-21(27)23(22)32-26(3,25(28)31)14-18-8-11-19(12-9-18)24(29)30/h4-13H,14-15H2,1-3H3,(H,29,30).
What are the key properties of 4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid?
4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid has a molecular weight of 449.55 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,4-dimethylphenyl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 70843853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).