2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole

C25H16FNS — CID 171056559

IUPAC2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole
SMILESFc1cccc(-c2cccc(-c3ccc(-c4nc5ccccc5s4)cc3)c2)c1
InChIInChI=1S/C25H16FNS/c26-22-8-4-7-21(16-22)20-6-3-5-19(15-20)17-11-13-18(14-12-17)25-27-23-9-1-2-10-24(23)28-25/h1-16H
InChIKeyOMPBSKDIAGPQKF-UHFFFAOYSA-N
MW381.48 g/mol
LogP7.44
Rot. Bonds3

About 2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole

2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole (PubChem CID 171056559) has the molecular formula C25H16FNS and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole
PubChem CID171056559
Molecular FormulaC25H16FNS
Molecular Weight381.48 g/mol
Exact Mass381.10
IUPAC Name2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole
SMILESFc1cccc(-c2cccc(-c3ccc(-c4nc5ccccc5s4)cc3)c2)c1
InChIInChI=1S/C25H16FNS/c26-22-8-4-7-21(16-22)20-6-3-5-19(15-20)17-11-13-18(14-12-17)25-27-23-9-1-2-10-24(23)28-25/h1-16H
InChIKeyOMPBSKDIAGPQKF-UHFFFAOYSA-N
XLogP7.44
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole (CID 171056559) is 2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole is Fc1cccc(-c2cccc(-c3ccc(-c4nc5ccccc5s4)cc3)c2)c1.
What is the InChIKey of 2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole?
The InChIKey is OMPBSKDIAGPQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FNS/c26-22-8-4-7-21(16-22)20-6-3-5-19(15-20)17-11-13-18(14-12-17)25-27-23-9-1-2-10-24(23)28-25/h1-16H.
What are the key properties of 2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole?
2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 381.48 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 171056559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).