3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione

C21H17NO4S — CID 91744290

IUPAC3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione
SMILESCCN1/C(=C/C2=CC(=O)C(C(C)=O)C(=O)O2)Sc2ccc3ccccc3c21
InChIInChI=1S/C21H17NO4S/c1-3-22-18(11-14-10-16(24)19(12(2)23)21(25)26-14)27-17-9-8-13-6-4-5-7-15(13)20(17)22/h4-11,19H,3H2,1-2H3/b18-11-
InChIKeyOEDSROXQZCJJFE-WQRHYEAKSA-N
MW379.44 g/mol
LogP3.83
Rot. Bonds3

About 3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione

3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione (PubChem CID 91744290) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione.

Molecular Properties

Compound Name3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione
PubChem CID91744290
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione
SMILESCCN1/C(=C/C2=CC(=O)C(C(C)=O)C(=O)O2)Sc2ccc3ccccc3c21
InChIInChI=1S/C21H17NO4S/c1-3-22-18(11-14-10-16(24)19(12(2)23)21(25)26-14)27-17-9-8-13-6-4-5-7-15(13)20(17)22/h4-11,19H,3H2,1-2H3/b18-11-
InChIKeyOEDSROXQZCJJFE-WQRHYEAKSA-N
XLogP3.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_B(2)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione 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)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 177449935
1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide
CID 170853992
3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5027302
1-ethyl-2-[3-(1-ethyl-2H-benzo[e][1,3]benzothiazol-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
CID 59772160
(1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one
CID 759310
[5-chloro-2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]-1-benzothiophen-3-yl]methanesulfonic acid;ethene
CID 91512483
1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 154350755
3-ethyl-5-[2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1326568
(5Z)-3-ethyl-5-[(2E)-2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2174846
(2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide
CID 135501254
2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole
CID 59838417
2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile
CID 6436715

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione?
The IUPAC name of 3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione (CID 91744290) is 3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione.
What is the SMILES notation for 3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione?
The canonical SMILES for 3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione is CCN1/C(=C/C2=CC(=O)C(C(C)=O)C(=O)O2)Sc2ccc3ccccc3c21.
What is the InChIKey of 3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione?
The InChIKey is OEDSROXQZCJJFE-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-3-22-18(11-14-10-16(24)19(12(2)23)21(25)26-14)27-17-9-8-13-6-4-5-7-15(13)20(17)22/h4-11,19H,3H2,1-2H3/b18-11-.
What are the key properties of 3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione?
3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione has a molecular weight of 379.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-[(Z)-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pyran-2,4-dione is sourced from PubChem (CID 91744290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).