2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one

C17H13NO2S — CID 81428495

IUPAC2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one
SMILESCc1ccc(C#CCO)cc1-n1sc2ccccc2c1=O
InChIInChI=1S/C17H13NO2S/c1-12-8-9-13(5-4-10-19)11-15(12)18-17(20)14-6-2-3-7-16(14)21-18/h2-3,6-9,11,19H,10H2,1H3
InChIKeyXVDAVZZOJRYIKC-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.70
Rot. Bonds1

About 2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one

2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one (PubChem CID 81428495) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one
PubChem CID81428495
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one
SMILESCc1ccc(C#CCO)cc1-n1sc2ccccc2c1=O
InChIInChI=1S/C17H13NO2S/c1-12-8-9-13(5-4-10-19)11-15(12)18-17(20)14-6-2-3-7-16(14)21-18/h2-3,6-9,11,19H,10H2,1H3
InChIKeyXVDAVZZOJRYIKC-UHFFFAOYSA-N
XLogP2.70
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1,2-benzisothiazol-3-(2H)-one
CID 164981
2-(4-Methylphenyl)-2,3-dihydro-1,2-benzothiazol-3-one
CID 935415
6-Fluoro-2-(2-methylphenyl)-1,2-benzothiazol-3-one
CID 1510379
5-Fluoro-2-phenyl-1,2-benzothiazol-3-one
CID 22416235
6-Fluoro-2-phenyl-1,2-benzothiazol-3-one
CID 1510378
2-(2,5-Dimethylphenyl)-6-fluoro-1,2-benzothiazol-3-one
CID 1510389
2-(3-Iodophenyl)-2,3-dihydro-1,2-benzothiazol-3-one
CID 25181207
N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzamide
CID 16749996
2-(2-Fluorophenyl)-1,2-benzothiazol-3-one
CID 22416236
2-(4-Fluorophenyl)-1,2-benzothiazol-3-one
CID 22416276
ST039165
CID 729482
N-(3-oxo-2-phenyl-1,2-benzothiazol-5-yl)acetamide
CID 44593869

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one (CID 81428495) is 2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one is Cc1ccc(C#CCO)cc1-n1sc2ccccc2c1=O.
What is the InChIKey of 2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one?
The InChIKey is XVDAVZZOJRYIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c1-12-8-9-13(5-4-10-19)11-15(12)18-17(20)14-6-2-3-7-16(14)21-18/h2-3,6-9,11,19H,10H2,1H3.
What are the key properties of 2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one?
2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one has a molecular weight of 295.36 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 81428495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).