3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole

C51H37N2O2S2+ — CID 54432638

IUPAC3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole
SMILESC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1COc1cccc2ccccc12)C=C1Sc2ccc(-c3ccccc3)cc2N1COc1cccc2ccccc12
InChIInChI=1S/C51H37N2O2S2/c1-3-14-36(15-4-1)40-28-30-48-44(32-40)52(34-54-46-24-11-20-38-18-7-9-22-42(38)46)50(56-48)26-13-27-51-53(35-55-47-25-12-21-39-19-8-10-23-43(39)47)45-33-41(29-31-49(45)57-51)37-16-5-2-6-17-37/h1-33H,34-35H2/q+1
InChIKeyWIORDHOMYHZNLO-UHFFFAOYSA-N
MW774.00 g/mol
LogP13.37
Rot. Bonds10

About 3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole

3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole (PubChem CID 54432638) has the molecular formula C51H37N2O2S2+ and a molecular weight of 774.00 g/mol. Its IUPAC name is 3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole
PubChem CID54432638
Molecular FormulaC51H37N2O2S2+
Molecular Weight774.00 g/mol
Exact Mass773.23
IUPAC Name3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole
SMILESC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1COc1cccc2ccccc12)C=C1Sc2ccc(-c3ccccc3)cc2N1COc1cccc2ccccc12
InChIInChI=1S/C51H37N2O2S2/c1-3-14-36(15-4-1)40-28-30-48-44(32-40)52(34-54-46-24-11-20-38-18-7-9-22-42(38)46)50(56-48)26-13-27-51-53(35-55-47-25-12-21-39-19-8-10-23-43(39)47)45-33-41(29-31-49(45)57-51)37-16-5-2-6-17-37/h1-33H,34-35H2/q+1
InChIKeyWIORDHOMYHZNLO-UHFFFAOYSA-N
XLogP13.37
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.00
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-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

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole?
The IUPAC name of 3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole (CID 54432638) is 3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole.
What is the SMILES notation for 3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole?
The canonical SMILES for 3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole is C(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1COc1cccc2ccccc12)C=C1Sc2ccc(-c3ccccc3)cc2N1COc1cccc2ccccc12.
What is the InChIKey of 3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole?
The InChIKey is WIORDHOMYHZNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N2O2S2/c1-3-14-36(15-4-1)40-28-30-48-44(32-40)52(34-54-46-24-11-20-38-18-7-9-22-42(38)46)50(56-48)26-13-27-51-53(35-55-47-25-12-21-39-19-8-10-23-43(39)47)45-33-41(29-31-49(45)57-51)37-16-5-2-6-17-37/h1-33H,34-35H2/q+1.
What are the key properties of 3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole?
3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole has a molecular weight of 774.00 g/mol, XLogP of 13.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-yloxymethyl)-2-[3-[3-(naphthalen-1-yloxymethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzothiazole is sourced from PubChem (CID 54432638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).