4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid

C24H18F3NO3S — CID 46947171

IUPAC4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2Sc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)cc1
InChIInChI=1S/C24H18F3NO3S/c25-24(26,27)18-6-2-1-5-17(18)14-28-19-7-3-4-8-20(19)32-21(22(28)29)13-15-9-11-16(12-10-15)23(30)31/h1-12,21H,13-14H2,(H,30,31)
InChIKeyNBNHIYNVJDJWNJ-UHFFFAOYSA-N
MW457.47 g/mol
LogP5.65
Rot. Bonds5

About 4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid

4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid (PubChem CID 46947171) has the molecular formula C24H18F3NO3S and a molecular weight of 457.47 g/mol. Its IUPAC name is 4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid
PubChem CID46947171
Molecular FormulaC24H18F3NO3S
Molecular Weight457.47 g/mol
Exact Mass457.10
IUPAC Name4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2Sc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)cc1
InChIInChI=1S/C24H18F3NO3S/c25-24(26,27)18-6-2-1-5-17(18)14-28-19-7-3-4-8-20(19)32-21(22(28)29)13-15-9-11-16(12-10-15)23(30)31/h1-12,21H,13-14H2,(H,30,31)
InChIKeyNBNHIYNVJDJWNJ-UHFFFAOYSA-N
XLogP5.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid (CID 46947171) is 4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid is O=C(O)c1ccc(CC2Sc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)cc1.
What is the InChIKey of 4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The InChIKey is NBNHIYNVJDJWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3S/c25-24(26,27)18-6-2-1-5-17(18)14-28-19-7-3-4-8-20(19)32-21(22(28)29)13-15-9-11-16(12-10-15)23(30)31/h1-12,21H,13-14H2,(H,30,31).
What are the key properties of 4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid?
4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid has a molecular weight of 457.47 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 46947171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).