(1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one

C13H15NO2S — CID 122643073

IUPAC(1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
SMILESCCN1/C(=C/C(C)=O)Sc2c(OC)cccc21
InChIInChI=1S/C13H15NO2S/c1-4-14-10-6-5-7-11(16-3)13(10)17-12(14)8-9(2)15/h5-8H,4H2,1-3H3/b12-8-
InChIKeyNHNCPERKBOHPQW-WQLSENKSSA-N
MW249.34 g/mol
LogP3.06
Rot. Bonds3

About (1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one

(1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one (PubChem CID 122643073) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is (1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
PubChem CID122643073
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name(1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
SMILESCCN1/C(=C/C(C)=O)Sc2c(OC)cccc21
InChIInChI=1S/C13H15NO2S/c1-4-14-10-6-5-7-11(16-3)13(10)17-12(14)8-9(2)15/h5-8H,4H2,1-3H3/b12-8-
InChIKeyNHNCPERKBOHPQW-WQLSENKSSA-N
XLogP3.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate
CID 44633738
(1Z)-1-[4-(2-chloro-5-methylphenyl)-3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene]propan-2-one
CID 118290650
(2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide
CID 134101003
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
1-(3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-1-yl)ethanone
CID 53242550
(1Z)-1-[3-[(Z)-pent-2-en-3-yl]-1,3-benzothiazol-2-ylidene]propan-2-one
CID 15063154
[(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate
CID 135001864
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58081977
(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone
CID 70375342
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
2-(1-ethyl-4-methoxy-2,3-dihydroindol-3-yl)acetic acid
CID 117200532
(5Z)-3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064074

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one?
The IUPAC name of (1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one (CID 122643073) is (1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one.
What is the SMILES notation for (1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one?
The canonical SMILES for (1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one is CCN1/C(=C/C(C)=O)Sc2c(OC)cccc21.
What is the InChIKey of (1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one?
The InChIKey is NHNCPERKBOHPQW-WQLSENKSSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-4-14-10-6-5-7-11(16-3)13(10)17-12(14)8-9(2)15/h5-8H,4H2,1-3H3/b12-8-.
What are the key properties of (1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one?
(1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one has a molecular weight of 249.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one is sourced from PubChem (CID 122643073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).