2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol

C38H26N2O3S — CID 158075949

IUPAC2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol
SMILESOc1ccccc1-c1nc2cc(-c3ccccc3)ccc2o1.Oc1ccccc1-c1nc2cc(-c3ccccc3)ccc2s1
InChIInChI=1S/C19H13NO2.C19H13NOS/c2*21-17-9-5-4-8-15(17)19-20-16-12-14(10-11-18(16)22-19)13-6-2-1-3-7-13/h2*1-12,21H
InChIKeyFMJJGHPXGFXTKD-UHFFFAOYSA-N
MW590.70 g/mol
LogP10.20
Rot. Bonds4

About 2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol

2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol (PubChem CID 158075949) has the molecular formula C38H26N2O3S and a molecular weight of 590.70 g/mol. Its IUPAC name is 2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol.

Molecular Properties

Compound Name2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol
PubChem CID158075949
Molecular FormulaC38H26N2O3S
Molecular Weight590.70 g/mol
Exact Mass590.17
IUPAC Name2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol
SMILESOc1ccccc1-c1nc2cc(-c3ccccc3)ccc2o1.Oc1ccccc1-c1nc2cc(-c3ccccc3)ccc2s1
InChIInChI=1S/C19H13NO2.C19H13NOS/c2*21-17-9-5-4-8-15(17)19-20-16-12-14(10-11-18(16)22-19)13-6-2-1-3-7-13/h2*1-12,21H
InChIKeyFMJJGHPXGFXTKD-UHFFFAOYSA-N
XLogP10.20
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 510.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol?
The IUPAC name of 2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol (CID 158075949) is 2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol.
What is the SMILES notation for 2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol?
The canonical SMILES for 2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol is Oc1ccccc1-c1nc2cc(-c3ccccc3)ccc2o1.Oc1ccccc1-c1nc2cc(-c3ccccc3)ccc2s1.
What is the InChIKey of 2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol?
The InChIKey is FMJJGHPXGFXTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO2.C19H13NOS/c2*21-17-9-5-4-8-15(17)19-20-16-12-14(10-11-18(16)22-19)13-6-2-1-3-7-13/h2*1-12,21H.
What are the key properties of 2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol?
2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol has a molecular weight of 590.70 g/mol, XLogP of 10.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;2-(5-phenyl-1,3-benzoxazol-2-yl)phenol is sourced from PubChem (CID 158075949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).