(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate

C25H30N2O6S3 — CID 10984469

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

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate (PubChem CID 10984469) has the molecular formula C25H30N2O6S3 and a molecular weight of 550.72 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate
• PubChem CID: 10984469
• Molecular Formula: C25H30N2O6S3
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.13
• IUPAC Name: (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate
• SMILES: CCN1/C(=C/C=C/c2sc3cc(OC)ccc3[n+]2CC)Sc2cc(OC)ccc21.CCOS(=O)(=O)[O-]
• InChI: InChI=1S/C23H25N2O2S2.C2H6O4S/c1-5-24-18-12-10-16(26-3)14-20(18)28-22(24)8-7-9-23-25(6-2)19-13-11-17(27-4)15-21(19)29-23;1-2-6-7(3,4)5/h7-15H,5-6H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
• InChIKey: ZBENIVCWEQPEDC-UHFFFAOYSA-M
• XLogP: 5.20
• TPSA: 92.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate?

The IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate (CID 10984469) is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate.

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

The canonical SMILES for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate is CCN1/C(=C/C=C/c2sc3cc(OC)ccc3[n+]2CC)Sc2cc(OC)ccc21.CCOS(=O)(=O)[O-].

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

The InChIKey is ZBENIVCWEQPEDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2O2S2.C2H6O4S/c1-5-24-18-12-10-16(26-3)14-20(18)28-22(24)8-7-9-23-25(6-2)19-13-11-17(27-4)15-21(19)29-23;1-2-6-7(3,4)5/h7-15H,5-6H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.

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

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate has a molecular weight of 550.72 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazole;ethyl sulfate is sourced from PubChem (CID 10984469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).