3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole

C53H41N2O2S4+ — CID 72511089

IUPAC3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole
SMILESC(=CC=Cc1sc2ccc(-c3cccs3)cc2[n+]1CCOc1cccc2ccccc12)C=CC=C1Sc2ccc(-c3cccs3)cc2N1CCOc1cccc2ccccc12
InChIInChI=1S/C53H41N2O2S4/c1(2-4-24-52-54(30-32-56-46-20-10-16-38-14-6-8-18-42(38)46)44-36-40(26-28-50(44)60-52)48-22-12-34-58-48)3-5-25-53-55(31-33-57-47-21-11-17-39-15-7-9-19-43(39)47)45-37-41(27-29-51(45)61-53)49-23-13-35-59-49/h1-29,34-37H,30-33H2/q+1
InChIKeySXDPPGDQUQFXHD-UHFFFAOYSA-N
MW866.19 g/mol
LogP14.69
Rot. Bonds14

About 3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole

3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole (PubChem CID 72511089) has the molecular formula C53H41N2O2S4+ and a molecular weight of 866.19 g/mol. Its IUPAC name is 3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole
PubChem CID72511089
Molecular FormulaC53H41N2O2S4+
Molecular Weight866.19 g/mol
Exact Mass865.20
IUPAC Name3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole
SMILESC(=CC=Cc1sc2ccc(-c3cccs3)cc2[n+]1CCOc1cccc2ccccc12)C=CC=C1Sc2ccc(-c3cccs3)cc2N1CCOc1cccc2ccccc12
InChIInChI=1S/C53H41N2O2S4/c1(2-4-24-52-54(30-32-56-46-20-10-16-38-14-6-8-18-42(38)46)44-36-40(26-28-50(44)60-52)48-22-12-34-58-48)3-5-25-53-55(31-33-57-47-21-11-17-39-15-7-9-19-43(39)47)45-37-41(27-29-51(45)61-53)49-23-13-35-59-49/h1-29,34-37H,30-33H2/q+1
InChIKeySXDPPGDQUQFXHD-UHFFFAOYSA-N
XLogP14.69
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.19
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole
CID 72511088
3-[5-chloro-2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 54416116
(2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole
CID 91972133
3-ethyl-2-[7-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-methyl-1,3-benzothiazole
CID 123271219
2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium
CID 159231565
4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 175989156
4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate
CID 59040045
3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 76760398
5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole
CID 59121519
(2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole
CID 5477256
3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide
CID 91869543
2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 20594923

Frequently Asked Questions

What is the IUPAC name of 3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole?
The IUPAC name of 3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole (CID 72511089) is 3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole.
What is the SMILES notation for 3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole?
The canonical SMILES for 3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole is C(=CC=Cc1sc2ccc(-c3cccs3)cc2[n+]1CCOc1cccc2ccccc12)C=CC=C1Sc2ccc(-c3cccs3)cc2N1CCOc1cccc2ccccc12.
What is the InChIKey of 3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole?
The InChIKey is SXDPPGDQUQFXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N2O2S4/c1(2-4-24-52-54(30-32-56-46-20-10-16-38-14-6-8-18-42(38)46)44-36-40(26-28-50(44)60-52)48-22-12-34-58-48)3-5-25-53-55(31-33-57-47-21-11-17-39-15-7-9-19-43(39)47)45-37-41(27-29-51(45)61-53)49-23-13-35-59-49/h1-29,34-37H,30-33H2/q+1.
What are the key properties of 3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole?
3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole has a molecular weight of 866.19 g/mol, XLogP of 14.69, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-naphthalen-1-yloxyethyl)-2-[7-[3-(2-naphthalen-1-yloxyethyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5-thiophen-2-yl-1,3-benzothiazole is sourced from PubChem (CID 72511089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).