2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol

C23H22ClN2OS+ — CID 44545321

IUPAC2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
SMILESCC[n+]1ccc(/C=C/C=C2\Sc3ccccc3N2CCO)c2ccc(Cl)cc21
InChIInChI=1S/C23H22ClN2OS/c1-2-25-13-12-17(19-11-10-18(24)16-21(19)25)6-5-9-23-26(14-15-27)20-7-3-4-8-22(20)28-23/h3-13,16,27H,2,14-15H2,1H3/q+1
InChIKeyCYFGHRJCRXUENL-UHFFFAOYSA-N
MW409.96 g/mol
LogP5.26
Rot. Bonds5

About 2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol

2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol (PubChem CID 44545321) has the molecular formula C23H22ClN2OS+ and a molecular weight of 409.96 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
PubChem CID44545321
Molecular FormulaC23H22ClN2OS+
Molecular Weight409.96 g/mol
Exact Mass409.11
IUPAC Name2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
SMILESCC[n+]1ccc(/C=C/C=C2\Sc3ccccc3N2CCO)c2ccc(Cl)cc21
InChIInChI=1S/C23H22ClN2OS/c1-2-25-13-12-17(19-11-10-18(24)16-21(19)25)6-5-9-23-26(14-15-27)20-7-3-4-8-22(20)28-23/h3-13,16,27H,2,14-15H2,1H3/q+1
InChIKeyCYFGHRJCRXUENL-UHFFFAOYSA-N
XLogP5.26
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 164979614
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
2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate
CID 174152235
(2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 164820468
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol
CID 164820465
actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide
CID 160747274
(2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole
CID 164820530
2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol
CID 73176251
potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate
CID 165095661
2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate
CID 73012316
2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate
CID 164820531

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol?
The IUPAC name of 2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol (CID 44545321) is 2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol.
What is the SMILES notation for 2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol?
The canonical SMILES for 2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol is CC[n+]1ccc(/C=C/C=C2\Sc3ccccc3N2CCO)c2ccc(Cl)cc21.
What is the InChIKey of 2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol?
The InChIKey is CYFGHRJCRXUENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN2OS/c1-2-25-13-12-17(19-11-10-18(24)16-21(19)25)6-5-9-23-26(14-15-27)20-7-3-4-8-22(20)28-23/h3-13,16,27H,2,14-15H2,1H3/q+1.
What are the key properties of 2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol?
2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol has a molecular weight of 409.96 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol is sourced from PubChem (CID 44545321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).