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

C23H16F3NO3S — CID 10411141

IUPAC2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2cccc(OCc3nc4ccc(C(F)(F)F)cc4s3)c2)c1
InChIInChI=1S/C23H16F3NO3S/c24-23(25,26)17-7-8-19-20(12-17)31-21(27-19)13-30-18-6-2-5-16(11-18)15-4-1-3-14(9-15)10-22(28)29/h1-9,11-12H,10,13H2,(H,28,29)
InChIKeyXYCAMOHRDVUKJH-UHFFFAOYSA-N
MW443.45 g/mol
LogP6.19
Rot. Bonds6

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

2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid (PubChem CID 10411141) has the molecular formula C23H16F3NO3S and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid
PubChem CID10411141
Molecular FormulaC23H16F3NO3S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Name2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2cccc(OCc3nc4ccc(C(F)(F)F)cc4s3)c2)c1
InChIInChI=1S/C23H16F3NO3S/c24-23(25,26)17-7-8-19-20(12-17)31-21(27-19)13-30-18-6-2-5-16(11-18)15-4-1-3-14(9-15)10-22(28)29/h1-9,11-12H,10,13H2,(H,28,29)
InChIKeyXYCAMOHRDVUKJH-UHFFFAOYSA-N
XLogP6.19
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid (CID 10411141) is 2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid is O=C(O)Cc1cccc(-c2cccc(OCc3nc4ccc(C(F)(F)F)cc4s3)c2)c1.
What is the InChIKey of 2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid?
The InChIKey is XYCAMOHRDVUKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3S/c24-23(25,26)17-7-8-19-20(12-17)31-21(27-19)13-30-18-6-2-5-16(11-18)15-4-1-3-14(9-15)10-22(28)29/h1-9,11-12H,10,13H2,(H,28,29).
What are the key properties of 2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid?
2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid has a molecular weight of 443.45 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 10411141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).