2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol

C25H15F2NOS — CID 138712026

IUPAC2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(-c3ccc(F)cc3)ccc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C25H15F2NOS/c26-17-9-5-15(6-10-17)19-13-14-20(16-7-11-18(27)12-8-16)24-23(19)28-25(30-24)21-3-1-2-4-22(21)29/h1-14,29H
InChIKeyBWHYJYAKKLJWGU-UHFFFAOYSA-N
MW415.46 g/mol
LogP7.28
Rot. Bonds3

About 2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol

2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol (PubChem CID 138712026) has the molecular formula C25H15F2NOS and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol
PubChem CID138712026
Molecular FormulaC25H15F2NOS
Molecular Weight415.46 g/mol
Exact Mass415.08
IUPAC Name2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(-c3ccc(F)cc3)ccc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C25H15F2NOS/c26-17-9-5-15(6-10-17)19-13-14-20(16-7-11-18(27)12-8-16)24-23(19)28-25(30-24)21-3-1-2-4-22(21)29/h1-14,29H
InChIKeyBWHYJYAKKLJWGU-UHFFFAOYSA-N
XLogP7.28
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol (CID 138712026) is 2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol is Oc1ccccc1-c1nc2c(-c3ccc(F)cc3)ccc(-c3ccc(F)cc3)c2s1.
What is the InChIKey of 2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol?
The InChIKey is BWHYJYAKKLJWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F2NOS/c26-17-9-5-15(6-10-17)19-13-14-20(16-7-11-18(27)12-8-16)24-23(19)28-25(30-24)21-3-1-2-4-22(21)29/h1-14,29H.
What are the key properties of 2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol?
2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol has a molecular weight of 415.46 g/mol, XLogP of 7.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(4-fluorophenyl)-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 138712026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).