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

C24H17F4NO3S — CID 46945779

IUPAC3-fluoro-4-[[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)c(F)c1
InChIInChI=1S/C24H17F4NO3S/c25-18-11-15(23(31)32)10-9-14(18)12-21-22(30)29(19-7-3-4-8-20(19)33-21)13-16-5-1-2-6-17(16)24(26,27)28/h1-11,21H,12-13H2,(H,31,32)
InChIKeyCSYYCQKMRPFVAL-UHFFFAOYSA-N
MW475.46 g/mol
LogP5.79
Rot. Bonds5

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

3-fluoro-4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid (PubChem CID 46945779) has the molecular formula C24H17F4NO3S and a molecular weight of 475.46 g/mol. Its IUPAC name is 3-fluoro-4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid
PubChem CID46945779
Molecular FormulaC24H17F4NO3S
Molecular Weight475.46 g/mol
Exact Mass475.09
IUPAC Name3-fluoro-4-[[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)c(F)c1
InChIInChI=1S/C24H17F4NO3S/c25-18-11-15(23(31)32)10-9-14(18)12-21-22(30)29(19-7-3-4-8-20(19)33-21)13-16-5-1-2-6-17(16)24(26,27)28/h1-11,21H,12-13H2,(H,31,32)
InChIKeyCSYYCQKMRPFVAL-UHFFFAOYSA-N
XLogP5.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 46947171
3,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 71977050
2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54250334
methyl 4-[[(3S,4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-3-yl]methyl]benzoate
CID 70843831
4-[(Z)-[(4S)-4-methyl-2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinolin-3-ylidene]methyl]benzoic acid
CID 162587958
2,3-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 129218352
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-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54549808
2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10025347
2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 92667323
4-[[4-[(4-cyano-2-methylphenyl)methyl]-8-methyl-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 46945191
2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54533179

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid (CID 46945779) is 3-fluoro-4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-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)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid?
The InChIKey is CSYYCQKMRPFVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4NO3S/c25-18-11-15(23(31)32)10-9-14(18)12-21-22(30)29(19-7-3-4-8-20(19)33-21)13-16-5-1-2-6-17(16)24(26,27)28/h1-11,21H,12-13H2,(H,31,32).
What are the key properties of 3-fluoro-4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid?
3-fluoro-4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid has a molecular weight of 475.46 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 46945779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).