5-methyl-2-phenyl-1,2-benzothiazol-3-one

C14H11NOS — CID 22416232

IUPAC5-methyl-2-phenyl-1,2-benzothiazol-3-one
SMILESCc1ccc2sn(-c3ccccc3)c(=O)c2c1
InChIInChI=1S/C14H11NOS/c1-10-7-8-13-12(9-10)14(16)15(17-13)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyOTSWDYIGEFXSDT-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.36
Rot. Bonds1

About 5-methyl-2-phenyl-1,2-benzothiazol-3-one

5-methyl-2-phenyl-1,2-benzothiazol-3-one (PubChem CID 22416232) has the molecular formula C14H11NOS and a molecular weight of 241.32 g/mol. Its IUPAC name is 5-methyl-2-phenyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-1,2-benzothiazol-3-one
PubChem CID22416232
Molecular FormulaC14H11NOS
Molecular Weight241.32 g/mol
Exact Mass241.06
IUPAC Name5-methyl-2-phenyl-1,2-benzothiazol-3-one
SMILESCc1ccc2sn(-c3ccccc3)c(=O)c2c1
InChIInChI=1S/C14H11NOS/c1-10-7-8-13-12(9-10)14(16)15(17-13)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyOTSWDYIGEFXSDT-UHFFFAOYSA-N
XLogP3.36
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ebselen
CID 3194
2-phenyl-1,2-benzisothiazol-3-(2H)-one
CID 164981
2-(4-Methylphenyl)-2,3-dihydro-1,2-benzothiazol-3-one
CID 935415
5-Fluoro-2-phenyl-1,2-benzothiazol-3-one
CID 22416235
2-(2,5-Dimethylphenyl)-6-fluoro-1,2-benzothiazol-3-one
CID 1510389
6-Fluoro-2-(2-methylphenyl)-1,2-benzothiazol-3-one
CID 1510379
N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzamide
CID 16749996
2-(4-Chlorophenyl)-1,2-benzothiazol-3-one
CID 11219195
6-Bromo-2-phenyl-1,2-benzothiazol-3-one
CID 22416220
N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzenesulfonamide
CID 5040456
6-Fluoro-2-phenyl-1,2-benzothiazol-3-one
CID 1510378
2-(3-Iodophenyl)-2,3-dihydro-1,2-benzothiazol-3-one
CID 25181207

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-1,2-benzothiazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-1,2-benzothiazol-3-one (CID 22416232) is 5-methyl-2-phenyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-1,2-benzothiazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-1,2-benzothiazol-3-one is Cc1ccc2sn(-c3ccccc3)c(=O)c2c1.
What is the InChIKey of 5-methyl-2-phenyl-1,2-benzothiazol-3-one?
The InChIKey is OTSWDYIGEFXSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c1-10-7-8-13-12(9-10)14(16)15(17-13)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 5-methyl-2-phenyl-1,2-benzothiazol-3-one?
5-methyl-2-phenyl-1,2-benzothiazol-3-one has a molecular weight of 241.32 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 22416232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).