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

C23H23N2OS+ — CID 164979614

IUPAC2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
SMILESCC[n+]1ccc(C=CC=C2Sc3ccccc3N2CCO)c2ccccc21
InChIInChI=1S/C23H23N2OS/c1-2-24-15-14-18(19-9-3-4-10-20(19)24)8-7-13-23-25(16-17-26)21-11-5-6-12-22(21)27-23/h3-15,26H,2,16-17H2,1H3/q+1
InChIKeyAVWYBPZOBMZIGQ-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.61
Rot. Bonds5

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

2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol (PubChem CID 164979614) has the molecular formula C23H23N2OS+ and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
PubChem CID164979614
Molecular FormulaC23H23N2OS+
Molecular Weight375.52 g/mol
Exact Mass375.15
IUPAC Name2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
SMILESCC[n+]1ccc(C=CC=C2Sc3ccccc3N2CCO)c2ccccc21
InChIInChI=1S/C23H23N2OS/c1-2-24-15-14-18(19-9-3-4-10-20(19)24)8-7-13-23-25(16-17-26)21-11-5-6-12-22(21)27-23/h3-15,26H,2,16-17H2,1H3/q+1
InChIKeyAVWYBPZOBMZIGQ-UHFFFAOYSA-N
XLogP4.61
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol with MolForge

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Related Compounds

2-[(2Z)-2-[(E)-3-(7-chloro-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 44545321
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide
CID 160747274
2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol
CID 73176251
2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate
CID 73012316
2-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
CID 164992820
2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
CID 164820490
potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate
CID 165095661
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
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
triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide
CID 87910388
(2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 164820468

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol?
The IUPAC name of 2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol (CID 164979614) is 2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol.
What is the SMILES notation for 2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol?
The canonical SMILES for 2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol is CC[n+]1ccc(C=CC=C2Sc3ccccc3N2CCO)c2ccccc21.
What is the InChIKey of 2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol?
The InChIKey is AVWYBPZOBMZIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2OS/c1-2-24-15-14-18(19-9-3-4-10-20(19)24)8-7-13-23-25(16-17-26)21-11-5-6-12-22(21)27-23/h3-15,26H,2,16-17H2,1H3/q+1.
What are the key properties of 2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol?
2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol has a molecular weight of 375.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol is sourced from PubChem (CID 164979614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).