3-benzyl-6-methyl-1,3-benzothiazol-2-one

C15H13NOS — CID 54248181

IUPAC3-benzyl-6-methyl-1,3-benzothiazol-2-one
SMILESCc1ccc2c(c1)sc(=O)n2Cc1ccccc1
InChIInChI=1S/C15H13NOS/c1-11-7-8-13-14(9-11)18-15(17)16(13)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyQUUWDEFCOVFHGN-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.42
Rot. Bonds2

About 3-benzyl-6-methyl-1,3-benzothiazol-2-one

3-benzyl-6-methyl-1,3-benzothiazol-2-one (PubChem CID 54248181) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-benzyl-6-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-benzyl-6-methyl-1,3-benzothiazol-2-one
PubChem CID54248181
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name3-benzyl-6-methyl-1,3-benzothiazol-2-one
SMILESCc1ccc2c(c1)sc(=O)n2Cc1ccccc1
InChIInChI=1S/C15H13NOS/c1-11-7-8-13-14(9-11)18-15(17)16(13)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyQUUWDEFCOVFHGN-UHFFFAOYSA-N
XLogP3.42
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one
CID 11027598
3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133207688
3-benzyl-N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743440
3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100742123
6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
CID 100740114
2-(6-methyl-2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 59473847
3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100740079
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
(Z)-3-benzyl-6-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-imine
CID 7312942
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
5-benzyl-2,9-dimethylphenanthridin-6-one
CID 86257513
3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate
CID 51056962

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-benzyl-6-methyl-1,3-benzothiazol-2-one (CID 54248181) is 3-benzyl-6-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-benzyl-6-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-benzyl-6-methyl-1,3-benzothiazol-2-one is Cc1ccc2c(c1)sc(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-methyl-1,3-benzothiazol-2-one?
The InChIKey is QUUWDEFCOVFHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c1-11-7-8-13-14(9-11)18-15(17)16(13)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 3-benzyl-6-methyl-1,3-benzothiazol-2-one?
3-benzyl-6-methyl-1,3-benzothiazol-2-one has a molecular weight of 255.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 54248181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).