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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).