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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Related Compounds

2-Methyl-5-(4-methylphenyl)imino-1,3-benzothiazole-4,7-dione
CID 53711055
2-(2-Bromophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
CID 50987367
2-(4-Chlorophenyl)-5,6-dihydrobenzo[d]thiazol-7(4H)-one
CID 50988845
4,7-Benzothiazoledione, 2,5-dimethyl-6-[(4-methylphenyl)thio]-
CID 511620
2-Phenyl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
CID 12755129
2-(4-Bromophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
CID 50987368
2-(4-Methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
CID 50987722
2-(4-Fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
CID 50989434
1-[2-Phenyl-4-(2-phenylethynyl)-1,3-thiazol-5-yl]ethanone
CID 100923299
2-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-phenylethanone
CID 17950308
1-(2,4-Dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68765243
6,6-Dimethyl-2-(2,3,5-trifluorophenyl)-4,5-dihydro-1,3-benzothiazol-7-one
CID 176990160

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).