bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol

C37H27N3OS2 — CID 66616401

IUPACbis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol
SMILESOc1cccc(-c2ccccn2)c1.c1ccc(-c2nc3ccccc3s2)cc1.c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/2C13H9NS.C11H9NO/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-10-5-3-4-9(8-10)11-6-1-2-7-12-11/h2*1-9H;1-8,13H
InChIKeyHPLKLKFNZUUTFE-UHFFFAOYSA-N
MW593.78 g/mol
LogP10.38
Rot. Bonds3

About bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol

bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol (PubChem CID 66616401) has the molecular formula C37H27N3OS2 and a molecular weight of 593.78 g/mol. Its IUPAC name is bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol.

Molecular Properties

Compound Namebis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol
PubChem CID66616401
Molecular FormulaC37H27N3OS2
Molecular Weight593.78 g/mol
Exact Mass593.16
IUPAC Namebis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol
SMILESOc1cccc(-c2ccccn2)c1.c1ccc(-c2nc3ccccc3s2)cc1.c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/2C13H9NS.C11H9NO/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-10-5-3-4-9(8-10)11-6-1-2-7-12-11/h2*1-9H;1-8,13H
InChIKeyHPLKLKFNZUUTFE-UHFFFAOYSA-N
XLogP10.38
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.78
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol?
The IUPAC name of bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol (CID 66616401) is bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol.
What is the SMILES notation for bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol?
The canonical SMILES for bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol is Oc1cccc(-c2ccccn2)c1.c1ccc(-c2nc3ccccc3s2)cc1.c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol?
The InChIKey is HPLKLKFNZUUTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9NS.C11H9NO/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-10-5-3-4-9(8-10)11-6-1-2-7-12-11/h2*1-9H;1-8,13H.
What are the key properties of bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol?
bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol has a molecular weight of 593.78 g/mol, XLogP of 10.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylphenol is sourced from PubChem (CID 66616401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).