[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate

C14H15NO3S — CID 44633738

IUPAC[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate
SMILESCCN1/C(=C/C(C)=O)Sc2ccc(OC(C)=O)cc21
InChIInChI=1S/C14H15NO3S/c1-4-15-12-8-11(18-10(3)17)5-6-13(12)19-14(15)7-9(2)16/h5-8H,4H2,1-3H3/b14-7-
InChIKeyRLEOCVDWLAYGRX-AUWJEWJLSA-N
MW277.35 g/mol
LogP2.97
Rot. Bonds3

About [(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate

[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate (PubChem CID 44633738) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is [(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate.

Molecular Properties

Compound Name[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate
PubChem CID44633738
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate
SMILESCCN1/C(=C/C(C)=O)Sc2ccc(OC(C)=O)cc21
InChIInChI=1S/C14H15NO3S/c1-4-15-12-8-11(18-10(3)17)5-6-13(12)19-14(15)7-9(2)16/h5-8H,4H2,1-3H3/b14-7-
InChIKeyRLEOCVDWLAYGRX-AUWJEWJLSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate
CID 75060564
1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one
CID 2894069
(1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one
CID 70259902
(1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
CID 122643073
(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
CID 176995744
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 10039378
(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
(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
(1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one
CID 70260605
(1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
CID 70261230
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

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate?
The IUPAC name of [(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate (CID 44633738) is [(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate.
What is the SMILES notation for [(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate?
The canonical SMILES for [(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate is CCN1/C(=C/C(C)=O)Sc2ccc(OC(C)=O)cc21.
What is the InChIKey of [(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate?
The InChIKey is RLEOCVDWLAYGRX-AUWJEWJLSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-4-15-12-8-11(18-10(3)17)5-6-13(12)19-14(15)7-9(2)16/h5-8H,4H2,1-3H3/b14-7-.
What are the key properties of [(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate?
[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate has a molecular weight of 277.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate is sourced from PubChem (CID 44633738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).