2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C15H11NOS — CID 53235518

IUPAC2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(C#Cc3ccccc3)sc21
InChIInChI=1S/C15H11NOS/c17-13-8-4-7-12-15(13)18-14(16-12)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-8H2
InChIKeySZGKTGVROKLYCT-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.06
Rot. Bonds

About 2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 53235518) has the molecular formula C15H11NOS and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID53235518
Molecular FormulaC15H11NOS
Molecular Weight253.33 g/mol
Exact Mass253.06
IUPAC Name2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(C#Cc3ccccc3)sc21
InChIInChI=1S/C15H11NOS/c17-13-8-4-7-12-15(13)18-14(16-12)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-8H2
InChIKeySZGKTGVROKLYCT-UHFFFAOYSA-N
XLogP3.06
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 53235518) is 2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(C#Cc3ccccc3)sc21.
What is the InChIKey of 2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is SZGKTGVROKLYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NOS/c17-13-8-4-7-12-15(13)18-14(16-12)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-8H2.
What are the key properties of 2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 253.33 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 53235518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).