2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide

C21H23IN4S2 — CID 75611665

About 2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide

2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide (PubChem CID 75611665) has the molecular formula C21H23IN4S2 and a molecular weight of 522.48 g/mol. Its IUPAC name is 2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide.

Molecular Properties

• Compound Name: 2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide
• PubChem CID: 75611665
• Molecular Formula: C21H23IN4S2
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.04
• IUPAC Name: 2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide
• SMILES: CCN1C(=CC=Cc2sc3cc(N)ccc3[n+]2CC)Sc2cc(N)ccc21.[I-]
• InChI: InChI=1S/C21H23N4S2.HI/c1-3-24-16-10-8-14(22)12-18(16)26-20(24)6-5-7-21-25(4-2)17-11-9-15(23)13-19(17)27-21;/h5-13H,3-4,22-23H2,1-2H3;1H/q+1;/p-1
• InChIKey: FTEXFAQGFPGJDA-UHFFFAOYSA-M
• XLogP: 1.86
• TPSA: 59.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide?

The IUPAC name of 2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide (CID 75611665) is 2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide.

What is the SMILES notation for 2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide?

The canonical SMILES for 2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide is CCN1C(=CC=Cc2sc3cc(N)ccc3[n+]2CC)Sc2cc(N)ccc21.[I-].

What is the InChIKey of 2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide?

The InChIKey is FTEXFAQGFPGJDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N4S2.HI/c1-3-24-16-10-8-14(22)12-18(16)26-20(24)6-5-7-21-25(4-2)17-11-9-15(23)13-19(17)27-21;/h5-13H,3-4,22-23H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide?

2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide has a molecular weight of 522.48 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-amino-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-amine iodide is sourced from PubChem (CID 75611665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).