2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol

C24H23N2OS+ — CID 164820490

IUPAC2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
SMILESCN1/C(=C/C=C/C=C/c2cc[n+](CCO)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C24H23N2OS/c1-25-22-12-7-8-13-23(22)28-24(25)14-4-2-3-9-19-15-16-26(17-18-27)21-11-6-5-10-20(19)21/h2-16,27H,17-18H2,1H3/q+1
InChIKeyHIBQKJLANTXFIU-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.77
Rot. Bonds5

About 2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol

2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol (PubChem CID 164820490) has the molecular formula C24H23N2OS+ and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
PubChem CID164820490
Molecular FormulaC24H23N2OS+
Molecular Weight387.53 g/mol
Exact Mass387.15
IUPAC Name2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
SMILESCN1/C(=C/C=C/C=C/c2cc[n+](CCO)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C24H23N2OS/c1-25-22-12-7-8-13-23(22)28-24(25)14-4-2-3-9-19-15-16-26(17-18-27)21-11-6-5-10-20(19)21/h2-16,27H,17-18H2,1H3/q+1
InChIKeyHIBQKJLANTXFIU-UHFFFAOYSA-N
XLogP4.77
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[4-[5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
CID 164992820
2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate
CID 73012316
3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate
CID 10221888
butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium
CID 59128216
2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 164979614
3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66612019
2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 162308315
(2,5-dioxopyrrolidin-1-yl) 5-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]pentanoate
CID 53468574
2-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol
CID 73176251
3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium
CID 6440332
(2Z)-3-methyl-2-[[1-[3-[4-[1-[3-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 177455757
(2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole
CID 164820530

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol?
The IUPAC name of 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) is 2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol is CN1/C(=C/C=C/C=C/c2cc[n+](CCO)c3ccccc23)Sc2ccccc21.
What is the InChIKey of 2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol?
The InChIKey is HIBQKJLANTXFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2OS/c1-25-22-12-7-8-13-23(22)28-24(25)14-4-2-3-9-19-15-16-26(17-18-27)21-11-6-5-10-20(19)21/h2-16,27H,17-18H2,1H3/q+1.
What are the key properties of 2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol?
2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol has a molecular weight of 387.53 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1E,3E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol is sourced from PubChem (CID 164820490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).