2-phenyl-1,3-benzothiazole

C13H9NS — CID 13439

IUPAC2-phenyl-1,3-benzothiazole
SMILESc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
InChIKeyXBHOUXSGHYZCNH-UHFFFAOYSA-N
MW211.29 g/mol
LogP3.96
Rot. Bonds1

About 2-phenyl-1,3-benzothiazole

2-phenyl-1,3-benzothiazole (PubChem CID 13439) has the molecular formula C13H9NS and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-phenyl-1,3-benzothiazole
PubChem CID13439
Molecular FormulaC13H9NS
Molecular Weight211.29 g/mol
Exact Mass211.05
IUPAC Name2-phenyl-1,3-benzothiazole
SMILESc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
InChIKeyXBHOUXSGHYZCNH-UHFFFAOYSA-N
XLogP3.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-benzothiazole?
The IUPAC name of 2-phenyl-1,3-benzothiazole (CID 13439) is 2-phenyl-1,3-benzothiazole.
What is the SMILES notation for 2-phenyl-1,3-benzothiazole?
The canonical SMILES for 2-phenyl-1,3-benzothiazole is c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-phenyl-1,3-benzothiazole?
The InChIKey is XBHOUXSGHYZCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H.
What are the key properties of 2-phenyl-1,3-benzothiazole?
2-phenyl-1,3-benzothiazole has a molecular weight of 211.29 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 13439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).