Dithiazanine

C₂₃H₂₃N₂S₂+ — CID 10579

About Dithiazanine

Dithiazanine (PubChem CID 10579) has the molecular formula C₂₃H₂₃N₂S₂+ and a molecular weight of 391.59 g/mol. Its IUPAC name is 3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: Dithiazanine
• PubChem CID: 10579
• Molecular Formula: C₂₃H₂₃N₂S₂+
• Molecular Weight: 391.59 g/mol
• Exact Mass: 391.13
• IUPAC Name: 3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole
• SMILES: CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21
• InChI: InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1
• InChIKey: FYXWDSGGZAMYFZ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.59
LogP ≤ 5	6.25
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 Dithiazanine?

The IUPAC name of Dithiazanine (CID 10579) is 3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole.

What is the SMILES notation for Dithiazanine?

The canonical SMILES for Dithiazanine is CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.

What is the InChIKey of Dithiazanine?

The InChIKey is FYXWDSGGZAMYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1.

What are the key properties of Dithiazanine?

Dithiazanine has a molecular weight of 391.59 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Dithiazanine is sourced from PubChem (CID 10579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10579 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 930 — approved-drug record (CC BY-SA 4.0)

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