2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol

C25H16FNOS — CID 138712149

IUPAC2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(-c3ccccc3)cc(-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C25H16FNOS/c26-19-12-10-16(11-13-19)18-14-21(17-6-2-1-3-7-17)24-23(15-18)29-25(27-24)20-8-4-5-9-22(20)28/h1-15,28H
InChIKeyYBSCXILDEKWBDF-UHFFFAOYSA-N
MW397.47 g/mol
LogP7.14
Rot. Bonds3

About 2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol

2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol (PubChem CID 138712149) has the molecular formula C25H16FNOS and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol
PubChem CID138712149
Molecular FormulaC25H16FNOS
Molecular Weight397.47 g/mol
Exact Mass397.09
IUPAC Name2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(-c3ccccc3)cc(-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C25H16FNOS/c26-19-12-10-16(11-13-19)18-14-21(17-6-2-1-3-7-17)24-23(15-18)29-25(27-24)20-8-4-5-9-22(20)28/h1-15,28H
InChIKeyYBSCXILDEKWBDF-UHFFFAOYSA-N
XLogP7.14
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol (CID 138712149) is 2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol is Oc1ccccc1-c1nc2c(-c3ccccc3)cc(-c3ccc(F)cc3)cc2s1.
What is the InChIKey of 2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol?
The InChIKey is YBSCXILDEKWBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FNOS/c26-19-12-10-16(11-13-19)18-14-21(17-6-2-1-3-7-17)24-23(15-18)29-25(27-24)20-8-4-5-9-22(20)28/h1-15,28H.
What are the key properties of 2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol?
2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol has a molecular weight of 397.47 g/mol, XLogP of 7.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 138712149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).