1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one

C15H19NOS — CID 4150465

IUPAC1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one
SMILESCCC(=O)C=C1Sc2cc(C)c(C)cc2N1CC
InChIInChI=1S/C15H19NOS/c1-5-12(17)9-15-16(6-2)13-7-10(3)11(4)8-14(13)18-15/h7-9H,5-6H2,1-4H3
InChIKeyWIPMCSWZTYWJHP-UHFFFAOYSA-N
MW261.39 g/mol
LogP4.06
Rot. Bonds3

About 1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one

1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one (PubChem CID 4150465) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one.

Molecular Properties

Compound Name1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one
PubChem CID4150465
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC Name1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one
SMILESCCC(=O)C=C1Sc2cc(C)c(C)cc2N1CC
InChIInChI=1S/C15H19NOS/c1-5-12(17)9-15-16(6-2)13-7-10(3)11(4)8-14(13)18-15/h7-9H,5-6H2,1-4H3
InChIKeyWIPMCSWZTYWJHP-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one
CID 2894069
2-[(2E,5E)-2-[3-(carboxylatomethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 59157150
(2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide
CID 70256654
[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate
CID 44633738
3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
CID 3995731
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
(2Z)-2-[(E)-2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-5,6-dimethyl-1,3-benzothiazole;methane
CID 157135147
4-[2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
CID 3034952
(1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one
CID 20842691
[3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate
CID 75060564
2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium
CID 3919848
3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium
CID 59986767

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one?
The IUPAC name of 1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one (CID 4150465) is 1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one.
What is the SMILES notation for 1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one?
The canonical SMILES for 1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one is CCC(=O)C=C1Sc2cc(C)c(C)cc2N1CC.
What is the InChIKey of 1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one?
The InChIKey is WIPMCSWZTYWJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c1-5-12(17)9-15-16(6-2)13-7-10(3)11(4)8-14(13)18-15/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one?
1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one has a molecular weight of 261.39 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one is sourced from PubChem (CID 4150465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).