4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one

C12H15NOS — CID 14360336

IUPAC4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one
SMILESCC(=O)CCC1Sc2ccccc2N1C
InChIInChI=1S/C12H15NOS/c1-9(14)7-8-12-13(2)10-5-3-4-6-11(10)15-12/h3-6,12H,7-8H2,1-2H3
InChIKeyFILHMWACGQXXPN-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.92
Rot. Bonds3

About 4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one

4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one (PubChem CID 14360336) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one
PubChem CID14360336
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one
SMILESCC(=O)CCC1Sc2ccccc2N1C
InChIInChI=1S/C12H15NOS/c1-9(14)7-8-12-13(2)10-5-3-4-6-11(10)15-12/h3-6,12H,7-8H2,1-2H3
InChIKeyFILHMWACGQXXPN-UHFFFAOYSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid
CID 174635092
4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol
CID 126516811
3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole
CID 174831348
3-methyl-2H-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 175255836
2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid
CID 174323194
acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene
CID 170840967
3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole
CID 141122930
3-methyl-2H-1,3-benzothiazole-2-carbaldehyde
CID 174407805
1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide
CID 174480270
carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine
CID 88707465
N-[2-(6-hydroxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]pentanamide
CID 54200449
1-[6-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-pyridinyl]ethanone
CID 141241760

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one?
The IUPAC name of 4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one (CID 14360336) is 4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one.
What is the SMILES notation for 4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one?
The canonical SMILES for 4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one is CC(=O)CCC1Sc2ccccc2N1C.
What is the InChIKey of 4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one?
The InChIKey is FILHMWACGQXXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-9(14)7-8-12-13(2)10-5-3-4-6-11(10)15-12/h3-6,12H,7-8H2,1-2H3.
What are the key properties of 4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one?
4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one has a molecular weight of 221.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one is sourced from PubChem (CID 14360336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).