(2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole

C41H41N2O2S3+ — CID 20661762

IUPAC(2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole
SMILESCSc1cc2c(cc1SC)N(CCOc1ccccc1)/C(=C/C=C/C=C/c1cc[n+](CCOc3ccccc3)c3cc(C)c(C)cc13)S2
InChIInChI=1S/C41H41N2O2S3/c1-30-26-35-32(20-21-42(36(35)27-31(30)2)22-24-44-33-15-9-6-10-16-33)14-8-5-13-19-41-43(23-25-45-34-17-11-7-12-18-34)37-28-39(46-3)40(47-4)29-38(37)48-41/h5-21,26-29H,22-25H2,1-4H3/q+1
InChIKeyFOJLDFBOSDGWGC-UHFFFAOYSA-N
MW689.99 g/mol
LogP10.37
Rot. Bonds13

About (2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole

(2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole (PubChem CID 20661762) has the molecular formula C41H41N2O2S3+ and a molecular weight of 689.99 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole
PubChem CID20661762
Molecular FormulaC41H41N2O2S3+
Molecular Weight689.99 g/mol
Exact Mass689.23
IUPAC Name(2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole
SMILESCSc1cc2c(cc1SC)N(CCOc1ccccc1)/C(=C/C=C/C=C/c1cc[n+](CCOc3ccccc3)c3cc(C)c(C)cc13)S2
InChIInChI=1S/C41H41N2O2S3/c1-30-26-35-32(20-21-42(36(35)27-31(30)2)22-24-44-33-15-9-6-10-16-33)14-8-5-13-19-41-43(23-25-45-34-17-11-7-12-18-34)37-28-39(46-3)40(47-4)29-38(37)48-41/h5-21,26-29H,22-25H2,1-4H3/q+1
InChIKeyFOJLDFBOSDGWGC-UHFFFAOYSA-N
XLogP10.37
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.99
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole with MolForge

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Related Compounds

(2Z)-2-[(2E,4E)-5-(4-methylbenzo[f]quinolin-4-ium-1-yl)penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole
CID 20671324
(2E)-2-[(2Z,4E)-5-[6,7-dimethyl-1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole
CID 22892657
(2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole
CID 44132025
(2Z)-2-[(E)-3-[1-[(4-methoxyphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole
CID 44132027
2-[4-[(E,3Z)-3-[3-(2-phenoxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]ethanol
CID 44132029
2-[5-[6,7-Dimethyl-1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole
CID 54181028
3-(2-Naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole
CID 54374481
2-[3-Methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole
CID 54468786
2-[4-[(1E,3E,5Z)-5-[3-(2-phenoxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol
CID 57773980
(2Z)-3-(2-phenoxyethyl)-2-[(2E,4E)-5-(1-propylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazole
CID 57773981
2-[3-Methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1-(2-naphthalen-1-yloxyethyl)benzo[e][1,3]benzothiazole
CID 59055256
(2Z)-2-[(2E,4E)-3-ethyl-5-[4-(3-oxidoperoxysulfanylpropyl)benzo[f]quinolin-4-ium-1-yl]penta-2,4-dienylidene]-5-methylsulfinyl-3-propyl-1,3-benzoxazole
CID 59082481

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole?
The IUPAC name of (2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole (CID 20661762) is (2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole.
What is the SMILES notation for (2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole?
The canonical SMILES for (2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole is CSc1cc2c(cc1SC)N(CCOc1ccccc1)/C(=C/C=C/C=C/c1cc[n+](CCOc3ccccc3)c3cc(C)c(C)cc13)S2.
What is the InChIKey of (2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole?
The InChIKey is FOJLDFBOSDGWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N2O2S3/c1-30-26-35-32(20-21-42(36(35)27-31(30)2)22-24-44-33-15-9-6-10-16-33)14-8-5-13-19-41-43(23-25-45-34-17-11-7-12-18-34)37-28-39(46-3)40(47-4)29-38(37)48-41/h5-21,26-29H,22-25H2,1-4H3/q+1.
What are the key properties of (2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole?
(2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole has a molecular weight of 689.99 g/mol, XLogP of 10.37, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole is sourced from PubChem (CID 20661762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).