2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate

C27H26N2O2S — CID 59931783

IUPAC2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate
SMILESCCC(=C/C=C1\Sc2ccccc2N1CC(=O)[O-])/C=C/c1cc[n+](CC)c2ccccc12
InChIInChI=1S/C27H26N2O2S/c1-3-20(13-15-21-17-18-28(4-2)23-10-6-5-9-22(21)23)14-16-26-29(19-27(30)31)24-11-7-8-12-25(24)32-26/h5-18H,3-4,19H2,1-2H3
InChIKeyZFDQDMCCEBQTCR-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.70
Rot. Bonds7

About 2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate

2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate (PubChem CID 59931783) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Name2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate
PubChem CID59931783
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate
SMILESCCC(=C/C=C1\Sc2ccccc2N1CC(=O)[O-])/C=C/c1cc[n+](CC)c2ccccc12
InChIInChI=1S/C27H26N2O2S/c1-3-20(13-15-21-17-18-28(4-2)23-10-6-5-9-22(21)23)14-16-26-29(19-27(30)31)24-11-7-8-12-25(24)32-26/h5-18H,3-4,19H2,1-2H3
InChIKeyZFDQDMCCEBQTCR-UHFFFAOYSA-N
XLogP4.70
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 164979614
(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide
CID 14618190
3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate
CID 10221888
4-[(2E)-2-[(2Z,4E)-5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]-3-phenylpenta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butan-1-ol
CID 164844431
3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole
CID 76835307
3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide
CID 88731801
3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole
CID 73189044
2-[(2Z)-2-[(2E,4E)-5-(7-chloro-1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanolate
CID 164820493
(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole
CID 59929357
2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 44545321
potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate
CID 165095661

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of 2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate (CID 59931783) is 2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for 2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for 2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate is CCC(=C/C=C1\Sc2ccccc2N1CC(=O)[O-])/C=C/c1cc[n+](CC)c2ccccc12.
What is the InChIKey of 2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZFDQDMCCEBQTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-3-20(13-15-21-17-18-28(4-2)23-10-6-5-9-22(21)23)14-16-26-29(19-27(30)31)24-11-7-8-12-25(24)32-26/h5-18H,3-4,19H2,1-2H3.
What are the key properties of 2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate?
2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 442.58 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 59931783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).