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

C22H14F3NO2S — CID 68549695

IUPAC3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3sc(Cc4cccc(C(F)(F)F)c4)nc23)c1
InChIInChI=1S/C22H14F3NO2S/c23-22(24,25)16-7-1-4-13(10-16)11-19-26-20-17(8-3-9-18(20)29-19)14-5-2-6-15(12-14)21(27)28/h1-10,12H,11H2,(H,27,28)
InChIKeyINWXLHWWRDZPKR-UHFFFAOYSA-N
MW413.42 g/mol
LogP6.27
Rot. Bonds4

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

3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid (PubChem CID 68549695) has the molecular formula C22H14F3NO2S and a molecular weight of 413.42 g/mol. Its IUPAC name is 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid
PubChem CID68549695
Molecular FormulaC22H14F3NO2S
Molecular Weight413.42 g/mol
Exact Mass413.07
IUPAC Name3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3sc(Cc4cccc(C(F)(F)F)c4)nc23)c1
InChIInChI=1S/C22H14F3NO2S/c23-22(24,25)16-7-1-4-13(10-16)11-19-26-20-17(8-3-9-18(20)29-19)14-5-2-6-15(12-14)21(27)28/h1-10,12H,11H2,(H,27,28)
InChIKeyINWXLHWWRDZPKR-UHFFFAOYSA-N
XLogP6.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.42
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid
CID 67185817
4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole
CID 67188787
3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid
CID 68546644
3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid
CID 67185332
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
CID 87301894
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane
CID 87302058
methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
CID 59193803
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58470275
4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid
CID 150084346
3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid
CID 66857601
3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 178069307

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid (CID 68549695) is 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2cccc3sc(Cc4cccc(C(F)(F)F)c4)nc23)c1.
What is the InChIKey of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid?
The InChIKey is INWXLHWWRDZPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO2S/c23-22(24,25)16-7-1-4-13(10-16)11-19-26-20-17(8-3-9-18(20)29-19)14-5-2-6-15(12-14)21(27)28/h1-10,12H,11H2,(H,27,28).
What are the key properties of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid?
3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid has a molecular weight of 413.42 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid is sourced from PubChem (CID 68549695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).