2,6-bis(1,3-benzothiazol-2-yl)phenol

C20H12N2OS2 — CID 136706271

IUPAC2,6-bis(1,3-benzothiazol-2-yl)phenol
SMILESOc1c(-c2nc3ccccc3s2)cccc1-c1nc2ccccc2s1
InChIInChI=1S/C20H12N2OS2/c23-18-12(19-21-14-8-1-3-10-16(14)24-19)6-5-7-13(18)20-22-15-9-2-4-11-17(15)25-20/h1-11,23H
InChIKeyQYQMRQBRXGLQBK-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.95
Rot. Bonds2

About 2,6-bis(1,3-benzothiazol-2-yl)phenol

2,6-bis(1,3-benzothiazol-2-yl)phenol (PubChem CID 136706271) has the molecular formula C20H12N2OS2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2,6-bis(1,3-benzothiazol-2-yl)phenol.

Molecular Properties

Compound Name2,6-bis(1,3-benzothiazol-2-yl)phenol
PubChem CID136706271
Molecular FormulaC20H12N2OS2
Molecular Weight360.46 g/mol
Exact Mass360.04
IUPAC Name2,6-bis(1,3-benzothiazol-2-yl)phenol
SMILESOc1c(-c2nc3ccccc3s2)cccc1-c1nc2ccccc2s1
InChIInChI=1S/C20H12N2OS2/c23-18-12(19-21-14-8-1-3-10-16(14)24-19)6-5-7-13(18)20-22-15-9-2-4-11-17(15)25-20/h1-11,23H
InChIKeyQYQMRQBRXGLQBK-UHFFFAOYSA-N
XLogP5.95
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1,3-benzothiazol-2-yl)phenol?
The IUPAC name of 2,6-bis(1,3-benzothiazol-2-yl)phenol (CID 136706271) is 2,6-bis(1,3-benzothiazol-2-yl)phenol.
What is the SMILES notation for 2,6-bis(1,3-benzothiazol-2-yl)phenol?
The canonical SMILES for 2,6-bis(1,3-benzothiazol-2-yl)phenol is Oc1c(-c2nc3ccccc3s2)cccc1-c1nc2ccccc2s1.
What is the InChIKey of 2,6-bis(1,3-benzothiazol-2-yl)phenol?
The InChIKey is QYQMRQBRXGLQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2OS2/c23-18-12(19-21-14-8-1-3-10-16(14)24-19)6-5-7-13(18)20-22-15-9-2-4-11-17(15)25-20/h1-11,23H.
What are the key properties of 2,6-bis(1,3-benzothiazol-2-yl)phenol?
2,6-bis(1,3-benzothiazol-2-yl)phenol has a molecular weight of 360.46 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1,3-benzothiazol-2-yl)phenol is sourced from PubChem (CID 136706271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).