3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole

C43H37N2O2S+ — CID 59958483

IUPAC3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole
SMILESC(=CC=C1Sc2ccc(-c3ccccc3)cc2N1CCOc1ccccc1)C=Cc1cc[n+](CCOc2ccccc2)c2ccccc12
InChIInChI=1S/C43H37N2O2S/c1-5-15-34(16-6-1)36-25-26-42-41(33-36)45(30-32-47-38-20-10-4-11-21-38)43(48-42)24-12-2-7-17-35-27-28-44(40-23-14-13-22-39(35)40)29-31-46-37-18-8-3-9-19-37/h1-28,33H,29-32H2/q+1
InChIKeyZRMRTLBUDWGMJE-UHFFFAOYSA-N
MW645.85 g/mol
LogP9.98
Rot. Bonds12

About 3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole

3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole (PubChem CID 59958483) has the molecular formula C43H37N2O2S+ and a molecular weight of 645.85 g/mol. Its IUPAC name is 3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole
PubChem CID59958483
Molecular FormulaC43H37N2O2S+
Molecular Weight645.85 g/mol
Exact Mass645.26
IUPAC Name3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole
SMILESC(=CC=C1Sc2ccc(-c3ccccc3)cc2N1CCOc1ccccc1)C=Cc1cc[n+](CCOc2ccccc2)c2ccccc12
InChIInChI=1S/C43H37N2O2S/c1-5-15-34(16-6-1)36-25-26-42-41(33-36)45(30-32-47-38-20-10-4-11-21-38)43(48-42)24-12-2-7-17-35-27-28-44(40-23-14-13-22-39(35)40)29-31-46-37-18-8-3-9-19-37/h1-28,33H,29-32H2/q+1
InChIKeyZRMRTLBUDWGMJE-UHFFFAOYSA-N
XLogP9.98
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.85
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155510810
(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155515850
(2Z)-2-[(5-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155566976
2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
CID 45488899
4,4-Bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazine
CID 10668635
4,4-Bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine
CID 10837975
2-[2-[(1-Ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
CID 54587941
Morpholin-4-yl-[1-(2-phenoxyethyl)indol-3-yl]methanethione
CID 986830
1-(Benzenesulfonyl)-3-[(4-methoxyphenyl)-[4-[2-(1-piperidyl)ethoxy]phenyl]methyl]indole
CID 16124748
[1-(2-Phenoxyethyl)indol-3-yl]-piperidino-methanethione
CID 44182135
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazole
CID 15992786
2-[(2,4-Difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole
CID 141184206

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole?
The IUPAC name of 3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole (CID 59958483) is 3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole.
What is the SMILES notation for 3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole?
The canonical SMILES for 3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole is C(=CC=C1Sc2ccc(-c3ccccc3)cc2N1CCOc1ccccc1)C=Cc1cc[n+](CCOc2ccccc2)c2ccccc12.
What is the InChIKey of 3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole?
The InChIKey is ZRMRTLBUDWGMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N2O2S/c1-5-15-34(16-6-1)36-25-26-42-41(33-36)45(30-32-47-38-20-10-4-11-21-38)43(48-42)24-12-2-7-17-35-27-28-44(40-23-14-13-22-39(35)40)29-31-46-37-18-8-3-9-19-37/h1-28,33H,29-32H2/q+1.
What are the key properties of 3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole?
3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole has a molecular weight of 645.85 g/mol, XLogP of 9.98, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole is sourced from PubChem (CID 59958483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).