3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole

C21H19N2S2+ — CID 85438539

About 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole

3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole (PubChem CID 85438539) has the molecular formula C21H19N2S2+ and a molecular weight of 363.53 g/mol. Its IUPAC name is 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole
• PubChem CID: 85438539
• Molecular Formula: C21H19N2S2+
• Molecular Weight: 363.53 g/mol
• Exact Mass: 363.10
• IUPAC Name: 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole
• SMILES: CCN1C(=CC#Cc2sc3ccccc3[n+]2CC)Sc2ccccc21
• InChI: InChI=1S/C21H19N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-8,10-14H,3-4H2,1-2H3/q+1
• InChIKey: IFFANWNLZUSIKF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole?

The IUPAC name of 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole (CID 85438539) is 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole.

What is the SMILES notation for 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole?

The canonical SMILES for 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole is CCN1C(=CC#Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.

What is the InChIKey of 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole?

The InChIKey is IFFANWNLZUSIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-8,10-14H,3-4H2,1-2H3/q+1.

What are the key properties of 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole?

3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole has a molecular weight of 363.53 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-ynylidene]-1,3-benzothiazole is sourced from PubChem (CID 85438539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).