2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc

C89H64N6O9S3Zn6 — CID 158263741

IUPAC2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc
SMILESCc1ccc(-c2nc3ccccc3o2)c(O)c1.Cc1ccc(-c2nc3ccccc3s2)c(O)c1.Cc1ccc2sc(-c3ccccc3O)nc2c1.Oc1cc2ccccc2cc1-c1nc2ccccc2o1.Oc1ccc2ccccc2c1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1.[Zn].[Zn].[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/2C17H11NO2.C14H11NO2.2C14H11NOS.C13H9NOS.6Zn/c19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;2*1-9-6-7-10(12(16)8-9)14-15-11-4-2-3-5-13(11)17-14;1-9-6-7-13-11(8-9)15-14(17-13)10-4-2-3-5-12(10)16;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;;;;;/h2*1-10,19H;3*2-8,16H,1H3;1-8,15H;;;;;;
InChIKeyPSIMJYIHQWINAA-UHFFFAOYSA-N
MW1850.06 g/mol
LogP23.82
Rot. Bonds6

About 2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc

2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc (PubChem CID 158263741) has the molecular formula C89H64N6O9S3Zn6 and a molecular weight of 1850.06 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc
PubChem CID158263741
Molecular FormulaC89H64N6O9S3Zn6
Molecular Weight1850.06 g/mol
Exact Mass1839.96
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc
SMILESCc1ccc(-c2nc3ccccc3o2)c(O)c1.Cc1ccc(-c2nc3ccccc3s2)c(O)c1.Cc1ccc2sc(-c3ccccc3O)nc2c1.Oc1cc2ccccc2cc1-c1nc2ccccc2o1.Oc1ccc2ccccc2c1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1.[Zn].[Zn].[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/2C17H11NO2.C14H11NO2.2C14H11NOS.C13H9NOS.6Zn/c19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;2*1-9-6-7-10(12(16)8-9)14-15-11-4-2-3-5-13(11)17-14;1-9-6-7-13-11(8-9)15-14(17-13)10-4-2-3-5-12(10)16;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;;;;;/h2*1-10,19H;3*2-8,16H,1H3;1-8,15H;;;;;;
InChIKeyPSIMJYIHQWINAA-UHFFFAOYSA-N
XLogP23.82
TPSA238.14 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001850.06
LogP ≤ 523.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc (CID 158263741) is 2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc is Cc1ccc(-c2nc3ccccc3o2)c(O)c1.Cc1ccc(-c2nc3ccccc3s2)c(O)c1.Cc1ccc2sc(-c3ccccc3O)nc2c1.Oc1cc2ccccc2cc1-c1nc2ccccc2o1.Oc1ccc2ccccc2c1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1.[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc?
The InChIKey is PSIMJYIHQWINAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11NO2.C14H11NO2.2C14H11NOS.C13H9NOS.6Zn/c19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;2*1-9-6-7-10(12(16)8-9)14-15-11-4-2-3-5-13(11)17-14;1-9-6-7-13-11(8-9)15-14(17-13)10-4-2-3-5-12(10)16;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;;;;;/h2*1-10,19H;3*2-8,16H,1H3;1-8,15H;;;;;;.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc?
2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc has a molecular weight of 1850.06 g/mol, XLogP of 23.82, 6 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;1-(1,3-benzoxazol-2-yl)naphthalen-2-ol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc is sourced from PubChem (CID 158263741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).