3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one

C16H13NO2S — CID 12033353

IUPAC3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one
SMILESCc1ccc(C(=O)c2ccc3c(c2)sc(=O)n3C)cc1
InChIInChI=1S/C16H13NO2S/c1-10-3-5-11(6-4-10)15(18)12-7-8-13-14(9-12)20-16(19)17(13)2/h3-9H,1-2H3
InChIKeyGUSQHVIFORETEK-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.14
Rot. Bonds2

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

3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one (PubChem CID 12033353) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one
PubChem CID12033353
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one
SMILESCc1ccc(C(=O)c2ccc3c(c2)sc(=O)n3C)cc1
InChIInChI=1S/C16H13NO2S/c1-10-3-5-11(6-4-10)15(18)12-7-8-13-14(9-12)20-16(19)17(13)2/h3-9H,1-2H3
InChIKeyGUSQHVIFORETEK-UHFFFAOYSA-N
XLogP3.14
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Related Compounds

4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid
CID 10445555
3,5-dimethyl-1,3-benzothiazol-2-one
CID 59568555
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 100525689
6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one
CID 10015904
(2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide
CID 100526061
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid
CID 3149145
2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid
CID 14938789
3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one
CID 25196534
3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one
CID 11027598
2,2-dimethyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 22577330
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride
CID 4912760
3,4-dimethoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 46352398

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one (CID 12033353) is 3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one is Cc1ccc(C(=O)c2ccc3c(c2)sc(=O)n3C)cc1.
What is the InChIKey of 3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one?
The InChIKey is GUSQHVIFORETEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-10-3-5-11(6-4-10)15(18)12-7-8-13-14(9-12)20-16(19)17(13)2/h3-9H,1-2H3.
What are the key properties of 3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one?
3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one has a molecular weight of 283.35 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 12033353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).