(2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole

C22H20BrN2S+ — CID 164820530

IUPAC(2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole
SMILESCC[n+]1ccc(/C=C/C=C2\Sc3ccccc3N2C)c2ccc(Br)cc21
InChIInChI=1S/C22H20BrN2S/c1-3-25-14-13-16(18-12-11-17(23)15-20(18)25)7-6-10-22-24(2)19-8-4-5-9-21(19)26-22/h4-15H,3H2,1-2H3/q+1
InChIKeyZSSVMRXTEZUXPO-UHFFFAOYSA-N
MW424.39 g/mol
LogP6.01
Rot. Bonds3

About (2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole

(2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole (PubChem CID 164820530) has the molecular formula C22H20BrN2S+ and a molecular weight of 424.39 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole
PubChem CID164820530
Molecular FormulaC22H20BrN2S+
Molecular Weight424.39 g/mol
Exact Mass423.05
IUPAC Name(2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole
SMILESCC[n+]1ccc(/C=C/C=C2\Sc3ccccc3N2C)c2ccc(Br)cc21
InChIInChI=1S/C22H20BrN2S/c1-3-25-14-13-16(18-12-11-17(23)15-20(18)25)7-6-10-22-24(2)19-8-4-5-9-21(19)26-22/h4-15H,3H2,1-2H3/q+1
InChIKeyZSSVMRXTEZUXPO-UHFFFAOYSA-N
XLogP6.01
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 164820468
2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate
CID 174152235
potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate
CID 165095661
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
2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 164979614
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of (2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole (CID 164820530) is (2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole is CC[n+]1ccc(/C=C/C=C2\Sc3ccccc3N2C)c2ccc(Br)cc21.
What is the InChIKey of (2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is ZSSVMRXTEZUXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN2S/c1-3-25-14-13-16(18-12-11-17(23)15-20(18)25)7-6-10-22-24(2)19-8-4-5-9-21(19)26-22/h4-15H,3H2,1-2H3/q+1.
What are the key properties of (2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole?
(2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 424.39 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 164820530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).