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

C14H17NO2S — CID 2894069

IUPAC1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one
SMILESCCC(=O)C=C1Sc2ccc(OC)cc2N1CC
InChIInChI=1S/C14H17NO2S/c1-4-10(16)8-14-15(5-2)12-9-11(17-3)6-7-13(12)18-14/h6-9H,4-5H2,1-3H3
InChIKeyOZFSIKFTRRUDES-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.45
Rot. Bonds4

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

1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one (PubChem CID 2894069) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one.

Molecular Properties

Compound Name1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one
PubChem CID2894069
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one
SMILESCCC(=O)C=C1Sc2ccc(OC)cc2N1CC
InChIInChI=1S/C14H17NO2S/c1-4-10(16)8-14-15(5-2)12-9-11(17-3)6-7-13(12)18-14/h6-9H,4-5H2,1-3H3
InChIKeyOZFSIKFTRRUDES-UHFFFAOYSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one
CID 4150465
[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate
CID 44633738
(5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44726015
[3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate
CID 75060564
(2E)-2-[(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6040449
3-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-1,3-benzothiazole iodide
CID 91870624
(2Z)-3-ethyl-2-ethylidene-6-methoxy-1,3-benzothiazole
CID 59989538
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 45488821
3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
CID 158804458
(2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide
CID 70256654
1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium
CID 4252022
3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 4167411

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one?
The IUPAC name of 1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one (CID 2894069) is 1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one.
What is the SMILES notation for 1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one?
The canonical SMILES for 1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one is CCC(=O)C=C1Sc2ccc(OC)cc2N1CC.
What is the InChIKey of 1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one?
The InChIKey is OZFSIKFTRRUDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-4-10(16)8-14-15(5-2)12-9-11(17-3)6-7-13(12)18-14/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one?
1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one has a molecular weight of 263.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one is sourced from PubChem (CID 2894069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).