2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc

C28H20N2O2SZn — CID 135975844

IUPAC2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc
SMILESOc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nccc2ccccc12.[Zn]
InChIInChI=1S/C15H11NO.C13H9NOS.Zn/c17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-16-15;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;/h1-10,17H;1-8,15H;
InChIKeyBPMNXQDCYNOFLY-UHFFFAOYSA-N
MW513.94 g/mol
LogP7.27
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc

2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc (PubChem CID 135975844) has the molecular formula C28H20N2O2SZn and a molecular weight of 513.94 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc
PubChem CID135975844
Molecular FormulaC28H20N2O2SZn
Molecular Weight513.94 g/mol
Exact Mass512.05
IUPAC Name2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc
SMILESOc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nccc2ccccc12.[Zn]
InChIInChI=1S/C15H11NO.C13H9NOS.Zn/c17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-16-15;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;/h1-10,17H;1-8,15H;
InChIKeyBPMNXQDCYNOFLY-UHFFFAOYSA-N
XLogP7.27
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.94
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-([1,3]Thiazolo[5,4-c]pyridin-2-yl)phenol
CID 155567556
4-Tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol;platinum
CID 177110885
4-(1,3-Benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol
CID 155811983
4-(1,3-Benzothiazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-iodophenol
CID 155813449
2-(1,3-Benzothiazol-2-yl)-4-[bis(pyridin-2-ylmethyl)amino]phenol
CID 168340882
2-(1,3-Benzothiazol-2-yl)-6-(trityliminomethyl)phenol
CID 168343853
2-(Benzhydryliminomethyl)-6-(1,3-benzothiazol-2-yl)phenol
CID 168343854
2-[[2-(6-Tert-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol
CID 141679494
2-[[2-(6-Tert-butyl-4-pyridin-4-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol
CID 141680440
4-Fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentan-2-ol
CID 159093792
2-[4-[3-(6-Fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol
CID 177110748
4-Tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol
CID 177110886

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc (CID 135975844) is 2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc is Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nccc2ccccc12.[Zn].
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc?
The InChIKey is BPMNXQDCYNOFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO.C13H9NOS.Zn/c17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-16-15;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;/h1-10,17H;1-8,15H;.
What are the key properties of 2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc?
2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc has a molecular weight of 513.94 g/mol, XLogP of 7.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)phenol;2-isoquinolin-1-ylphenol;zinc is sourced from PubChem (CID 135975844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).