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

C12H15NOS — CID 19913098

IUPAC6-butyl-3-methyl-1,3-benzothiazol-2-one
SMILESCCCCc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C12H15NOS/c1-3-4-5-9-6-7-10-11(8-9)15-12(14)13(10)2/h6-8H,3-5H2,1-2H3
InChIKeyMMPLNZLZPGXUOJ-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.94
Rot. Bonds3

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

6-butyl-3-methyl-1,3-benzothiazol-2-one (PubChem CID 19913098) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 6-butyl-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-butyl-3-methyl-1,3-benzothiazol-2-one
PubChem CID19913098
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name6-butyl-3-methyl-1,3-benzothiazol-2-one
SMILESCCCCc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C12H15NOS/c1-3-4-5-9-6-7-10-11(8-9)15-12(14)13(10)2/h6-8H,3-5H2,1-2H3
InChIKeyMMPLNZLZPGXUOJ-UHFFFAOYSA-N
XLogP2.94
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718974
3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one
CID 22413494
3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one
CID 166178372
6-[3-(3,5-dimethylmorpholin-4-yl)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 24835446
6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 24835436
2-[3-[methyl-[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propyl]amino]propyl]isoindole-1,3-dione
CID 10410056
3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one
CID 21474225
6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one
CID 174300896
3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 10522029
3-(6-bromohexyl)-6-propyl-1,3-benzothiazol-2-one
CID 71818000
3-(2-piperidin-1-ylethyl)-6-propyl-1,3-benzothiazol-2-one
CID 10017936
3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
CID 120833648

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-butyl-3-methyl-1,3-benzothiazol-2-one (CID 19913098) is 6-butyl-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-butyl-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-butyl-3-methyl-1,3-benzothiazol-2-one is CCCCc1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of 6-butyl-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is MMPLNZLZPGXUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-3-4-5-9-6-7-10-11(8-9)15-12(14)13(10)2/h6-8H,3-5H2,1-2H3.
What are the key properties of 6-butyl-3-methyl-1,3-benzothiazol-2-one?
6-butyl-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 221.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 19913098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).