5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate

C23H22Cl4N2O4S3 — CID 88803600

About 5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate

5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate (PubChem CID 88803600) has the molecular formula C23H22Cl4N2O4S3 and a molecular weight of 628.45 g/mol. Its IUPAC name is 5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate.

Molecular Properties

• Compound Name: 5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate
• PubChem CID: 88803600
• Molecular Formula: C23H22Cl4N2O4S3
• Molecular Weight: 628.45 g/mol
• Exact Mass: 625.95
• IUPAC Name: 5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate
• SMILES: CCN1C(=CC=Cc2sc3cc(Cl)c(Cl)cc3[n+]2CC)Sc2cc(Cl)c(Cl)cc21.CCOS(=O)(=O)[O-]
• InChI: InChI=1S/C21H17Cl4N2S2.C2H6O4S/c1-3-26-16-8-12(22)14(24)10-18(16)28-20(26)6-5-7-21-27(4-2)17-9-13(23)15(25)11-19(17)29-21;1-2-6-7(3,4)5/h5-11H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
• InChIKey: OXJVNIRQEUJCES-UHFFFAOYSA-M
• XLogP: 7.79
• TPSA: 73.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.45
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate?

The IUPAC name of 5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate (CID 88803600) is 5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate.

What is the SMILES notation for 5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate?

The canonical SMILES for 5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate is CCN1C(=CC=Cc2sc3cc(Cl)c(Cl)cc3[n+]2CC)Sc2cc(Cl)c(Cl)cc21.CCOS(=O)(=O)[O-].

What is the InChIKey of 5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate?

The InChIKey is OXJVNIRQEUJCES-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17Cl4N2S2.C2H6O4S/c1-3-26-16-8-12(22)14(24)10-18(16)28-20(26)6-5-7-21-27(4-2)17-9-13(23)15(25)11-19(17)29-21;1-2-6-7(3,4)5/h5-11H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.

What are the key properties of 5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate?

5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate has a molecular weight of 628.45 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-2-[3-(5,6-dichloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole;ethyl sulfate is sourced from PubChem (CID 88803600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).