3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate

C23H20N2O2S — CID 10221888

IUPAC3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate
SMILESCN1/C(=C\C=C\c2cc[n+](CCC(=O)[O-])c3ccccc23)Sc2ccccc21
InChIInChI=1S/C23H20N2O2S/c1-24-20-10-4-5-11-21(20)28-22(24)12-6-7-17-13-15-25(16-14-23(26)27)19-9-3-2-8-18(17)19/h2-13,15H,14,16H2,1H3
InChIKeySTZZFYADRCITQV-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.36
Rot. Bonds5

About 3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate

3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate (PubChem CID 10221888) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate.

Molecular Properties

Compound Name3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate
PubChem CID10221888
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate
SMILESCN1/C(=C\C=C\c2cc[n+](CCC(=O)[O-])c3ccccc23)Sc2ccccc21
InChIInChI=1S/C23H20N2O2S/c1-24-20-10-4-5-11-21(20)28-22(24)12-6-7-17-13-15-25(16-14-23(26)27)19-9-3-2-8-18(17)19/h2-13,15H,14,16H2,1H3
InChIKeySTZZFYADRCITQV-UHFFFAOYSA-N
XLogP3.36
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(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
butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium
CID 59128216
11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid
CID 124635360
3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66612019
6-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[4-[7-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxoheptyl]azanidylbutoxy]ethyl]hexanimidate
CID 86281081
[7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium
CID 91258830
2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 164979614
2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 162308315
(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 3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate?
The IUPAC name of 3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate (CID 10221888) is 3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate.
What is the SMILES notation for 3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate?
The canonical SMILES for 3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate is CN1/C(=C\C=C\c2cc[n+](CCC(=O)[O-])c3ccccc23)Sc2ccccc21.
What is the InChIKey of 3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate?
The InChIKey is STZZFYADRCITQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-24-20-10-4-5-11-21(20)28-22(24)12-6-7-17-13-15-25(16-14-23(26)27)19-9-3-2-8-18(17)19/h2-13,15H,14,16H2,1H3.
What are the key properties of 3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate?
3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate has a molecular weight of 388.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propanoate is sourced from PubChem (CID 10221888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).