3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid

C24H17F3N2O3S — CID 58470054

IUPAC3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1nc2cc(-c3cccc(C(F)(F)F)c3)ccc2s1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C24H17F3N2O3S/c25-24(26,27)18-6-2-4-15(10-18)16-7-8-20-19(11-16)29-22(33-20)12-21(30)28-13-14-3-1-5-17(9-14)23(31)32/h1-11H,12-13H2,(H,28,30)(H,31,32)
InChIKeyWMGWWCDOTBAGJW-UHFFFAOYSA-N
MW470.47 g/mol
LogP5.54
Rot. Bonds6

About 3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid

3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 58470054) has the molecular formula C24H17F3N2O3S and a molecular weight of 470.47 g/mol. Its IUPAC name is 3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
PubChem CID58470054
Molecular FormulaC24H17F3N2O3S
Molecular Weight470.47 g/mol
Exact Mass470.09
IUPAC Name3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1nc2cc(-c3cccc(C(F)(F)F)c3)ccc2s1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C24H17F3N2O3S/c25-24(26,27)18-6-2-4-15(10-18)16-7-8-20-19(11-16)29-22(33-20)12-21(30)28-13-14-3-1-5-17(9-14)23(31)32/h1-11H,12-13H2,(H,28,30)(H,31,32)
InChIKeyWMGWWCDOTBAGJW-UHFFFAOYSA-N
XLogP5.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid (CID 58470054) is 3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid is O=C(Cc1nc2cc(-c3cccc(C(F)(F)F)c3)ccc2s1)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is WMGWWCDOTBAGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O3S/c25-24(26,27)18-6-2-4-15(10-18)16-7-8-20-19(11-16)29-22(33-20)12-21(30)28-13-14-3-1-5-17(9-14)23(31)32/h1-11H,12-13H2,(H,28,30)(H,31,32).
What are the key properties of 3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 470.47 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58470054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).