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

C25H20F3NO3S — CID 10457474

IUPAC3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1CCC(=O)O
InChIInChI=1S/C25H20F3NO3S/c1-15-12-20(9-5-17(15)6-11-23(30)31)32-14-16-2-10-21-22(13-16)33-24(29-21)18-3-7-19(8-4-18)25(26,27)28/h2-5,7-10,12-13H,6,11,14H2,1H3,(H,30,31)
InChIKeyQLTHRYPZIDHTNH-UHFFFAOYSA-N
MW471.50 g/mol
LogP6.89
Rot. Bonds7

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

3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid (PubChem CID 10457474) has the molecular formula C25H20F3NO3S and a molecular weight of 471.50 g/mol. Its IUPAC name is 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid
PubChem CID10457474
Molecular FormulaC25H20F3NO3S
Molecular Weight471.50 g/mol
Exact Mass471.11
IUPAC Name3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1CCC(=O)O
InChIInChI=1S/C25H20F3NO3S/c1-15-12-20(9-5-17(15)6-11-23(30)31)32-14-16-2-10-21-22(13-16)33-24(29-21)18-3-7-19(8-4-18)25(26,27)28/h2-5,7-10,12-13H,6,11,14H2,1H3,(H,30,31)
InChIKeyQLTHRYPZIDHTNH-UHFFFAOYSA-N
XLogP6.89
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid (CID 10457474) is 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid is Cc1cc(OCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid?
The InChIKey is QLTHRYPZIDHTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3S/c1-15-12-20(9-5-17(15)6-11-23(30)31)32-14-16-2-10-21-22(13-16)33-24(29-21)18-3-7-19(8-4-18)25(26,27)28/h2-5,7-10,12-13H,6,11,14H2,1H3,(H,30,31).
What are the key properties of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid?
3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid has a molecular weight of 471.50 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10457474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).