3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole

C25H26N2S2 — CID 57355481

About 3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole

3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole (PubChem CID 57355481) has the molecular formula C25H26N2S2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole
• PubChem CID: 57355481
• Molecular Formula: C25H26N2S2
• Molecular Weight: 418.63 g/mol
• Exact Mass: 418.15
• IUPAC Name: 3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole
• SMILES: CCN1C(=CC=CC=CC=CC2Sc3ccccc3N2CC)Sc2ccccc21
• InChI: InChI=1S/C25H26N2S2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19,24H,3-4H2,1-2H3
• InChIKey: KCTIDFMISNQCGN-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.63
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole?

The IUPAC name of 3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole (CID 57355481) is 3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole.

What is the SMILES notation for 3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole?

The canonical SMILES for 3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole is CCN1C(=CC=CC=CC=CC2Sc3ccccc3N2CC)Sc2ccccc21.

What is the InChIKey of 3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole?

The InChIKey is KCTIDFMISNQCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2S2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19,24H,3-4H2,1-2H3.

What are the key properties of 3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole?

3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole has a molecular weight of 418.63 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole is sourced from PubChem (CID 57355481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).