2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one

C16H15NOS — CID 22416219

IUPAC2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one
SMILESCc1cc(C)c(-n2sc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C16H15NOS/c1-10-8-11(2)15(12(3)9-10)17-16(18)13-6-4-5-7-14(13)19-17/h4-9H,1-3H3
InChIKeyNUMZJXXPBBHHPG-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.98
Rot. Bonds1

About 2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one

2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one (PubChem CID 22416219) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one
PubChem CID22416219
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one
SMILESCc1cc(C)c(-n2sc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C16H15NOS/c1-10-8-11(2)15(12(3)9-10)17-16(18)13-6-4-5-7-14(13)19-17/h4-9H,1-3H3
InChIKeyNUMZJXXPBBHHPG-UHFFFAOYSA-N
XLogP3.98
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
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
6-Fluoro-2-phenyl-1,2-benzothiazol-3-one
CID 1510378
2-(3-Iodophenyl)-2,3-dihydro-1,2-benzothiazol-3-one
CID 25181207
acs.jmedchem.1c00409_ST.172
CID 81434740
2-[2,6-bis(propan-2-yl)phenyl]-3-sulfanylidene-2,3-dihydro-1H-isoindol-1-one
CID 10064801
N-(2,6-dimethylphenyl)-2-(methylthio)benzamide
CID 961861
2-(2-Fluorophenyl)-1,2-benzothiazol-3-one
CID 22416236

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one (CID 22416219) is 2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one is Cc1cc(C)c(-n2sc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one?
The InChIKey is NUMZJXXPBBHHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-10-8-11(2)15(12(3)9-10)17-16(18)13-6-4-5-7-14(13)19-17/h4-9H,1-3H3.
What are the key properties of 2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one?
2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one has a molecular weight of 269.37 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylphenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 22416219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).