3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

C24H19F3N2O3S — CID 22558873

IUPAC3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESNc1nc2ccc(-c3cc(CCC(=O)O)ccc3OCc3ccc(C(F)(F)F)cc3)cc2s1
InChIInChI=1S/C24H19F3N2O3S/c25-24(26,27)17-6-1-15(2-7-17)13-32-20-9-3-14(4-10-22(30)31)11-18(20)16-5-8-19-21(12-16)33-23(28)29-19/h1-3,5-9,11-12H,4,10,13H2,(H2,28,29)(H,30,31)
InChIKeyOUNDSKAIFXEPJG-UHFFFAOYSA-N
MW472.49 g/mol
LogP6.16
Rot. Bonds7

About 3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 22558873) has the molecular formula C24H19F3N2O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID22558873
Molecular FormulaC24H19F3N2O3S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESNc1nc2ccc(-c3cc(CCC(=O)O)ccc3OCc3ccc(C(F)(F)F)cc3)cc2s1
InChIInChI=1S/C24H19F3N2O3S/c25-24(26,27)17-6-1-15(2-7-17)13-32-20-9-3-14(4-10-22(30)31)11-18(20)16-5-8-19-21(12-16)33-23(28)29-19/h1-3,5-9,11-12H,4,10,13H2,(H2,28,29)(H,30,31)
InChIKeyOUNDSKAIFXEPJG-UHFFFAOYSA-N
XLogP6.16
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 22558873) is 3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is Nc1nc2ccc(-c3cc(CCC(=O)O)ccc3OCc3ccc(C(F)(F)F)cc3)cc2s1.
What is the InChIKey of 3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is OUNDSKAIFXEPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3S/c25-24(26,27)17-6-1-15(2-7-17)13-32-20-9-3-14(4-10-22(30)31)11-18(20)16-5-8-19-21(12-16)33-23(28)29-19/h1-3,5-9,11-12H,4,10,13H2,(H2,28,29)(H,30,31).
What are the key properties of 3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 472.49 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 22558873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).