2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole

C21H13NS — CID 90444281

IUPAC2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole
SMILESC(#Cc1ccc2nc(-c3ccccc3)sc2c1)c1ccccc1
InChIInChI=1S/C21H13NS/c1-3-7-16(8-4-1)11-12-17-13-14-19-20(15-17)23-21(22-19)18-9-5-2-6-10-18/h1-10,13-15H
InChIKeyQUCYOKIIPUTTCT-UHFFFAOYSA-N
MW311.41 g/mol
LogP5.36
Rot. Bonds1

About 2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole

2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole (PubChem CID 90444281) has the molecular formula C21H13NS and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole
PubChem CID90444281
Molecular FormulaC21H13NS
Molecular Weight311.41 g/mol
Exact Mass311.08
IUPAC Name2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole
SMILESC(#Cc1ccc2nc(-c3ccccc3)sc2c1)c1ccccc1
InChIInChI=1S/C21H13NS/c1-3-7-16(8-4-1)11-12-17-13-14-19-20(15-17)23-21(22-19)18-9-5-2-6-10-18/h1-10,13-15H
InChIKeyQUCYOKIIPUTTCT-UHFFFAOYSA-N
XLogP5.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.41
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole?
The IUPAC name of 2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole (CID 90444281) is 2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole.
What is the SMILES notation for 2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole?
The canonical SMILES for 2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole is C(#Cc1ccc2nc(-c3ccccc3)sc2c1)c1ccccc1.
What is the InChIKey of 2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole?
The InChIKey is QUCYOKIIPUTTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NS/c1-3-7-16(8-4-1)11-12-17-13-14-19-20(15-17)23-21(22-19)18-9-5-2-6-10-18/h1-10,13-15H.
What are the key properties of 2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole?
2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole has a molecular weight of 311.41 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole is sourced from PubChem (CID 90444281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).