2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium

C36H33N2S2+ — CID 159231565

About 2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium

2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium (PubChem CID 159231565) has the molecular formula C36H33N2S2+ and a molecular weight of 557.81 g/mol. Its IUPAC name is 2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium
• PubChem CID: 159231565
• Molecular Formula: C36H33N2S2+
• Molecular Weight: 557.81 g/mol
• Exact Mass: 557.21
• IUPAC Name: 2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium
• SMILES: C(=CC=C1Sc2ccccc2N1CCc1ccccc1)C=Cc1sc2ccccc2[n+]1CCCc1ccccc1
• InChI: InChI=1S/C36H33N2S2/c1-4-15-29(16-5-1)19-14-27-37-31-20-10-12-22-33(31)39-35(37)24-8-3-9-25-36-38(28-26-30-17-6-2-7-18-30)32-21-11-13-23-34(32)40-36/h1-13,15-18,20-25H,14,19,26-28H2/q+1
• InChIKey: KSYWMJKRBBSJEC-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.81
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium (CID 159231565) is 2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium.

What is the SMILES notation for 2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium?

The canonical SMILES for 2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium is C(=CC=C1Sc2ccccc2N1CCc1ccccc1)C=Cc1sc2ccccc2[n+]1CCCc1ccccc1.

What is the InChIKey of 2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium?

The InChIKey is KSYWMJKRBBSJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N2S2/c1-4-15-29(16-5-1)19-14-27-37-31-20-10-12-22-33(31)39-35(37)24-8-3-9-25-36-38(28-26-30-17-6-2-7-18-30)32-21-11-13-23-34(32)40-36/h1-13,15-18,20-25H,14,19,26-28H2/q+1.

What are the key properties of 2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium?

2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium has a molecular weight of 557.81 g/mol, XLogP of 9.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(2-phenylethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-3-(3-phenylpropyl)-1,3-benzothiazol-3-ium is sourced from PubChem (CID 159231565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).