(2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate

C24H25FN2O4S2 — CID 57345289

About (2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate

(2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate (PubChem CID 57345289) has the molecular formula C24H25FN2O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate.

Molecular Properties

• Compound Name: (2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate
• PubChem CID: 57345289
• Molecular Formula: C24H25FN2O4S2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.13
• IUPAC Name: (2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate
• SMILES: CC(/C=C1\Sc2ccc([O-])cc2N1CCO)=C\c1sc2ccc(OCC[18F])cc2[n+]1CCO
• InChI: InChI=1S/C24H25FN2O4S2/c1-16(12-23-26(7-9-28)19-14-17(30)2-4-21(19)32-23)13-24-27(8-10-29)20-15-18(31-11-6-25)3-5-22(20)33-24/h2-5,12-15,28-29H,6-11H2,1H3/i25-1
• InChIKey: NQYBZPICRPQYMQ-FNNGWQQSSA-N
• XLogP: 3.45
• TPSA: 79.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate?

The IUPAC name of (2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate (CID 57345289) is (2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate.

What is the SMILES notation for (2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate?

The canonical SMILES for (2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate is CC(/C=C1\Sc2ccc([O-])cc2N1CCO)=C\c1sc2ccc(OCC[18F])cc2[n+]1CCO.

What is the InChIKey of (2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate?

The InChIKey is NQYBZPICRPQYMQ-FNNGWQQSSA-N. The full InChI is InChI=1S/C24H25FN2O4S2/c1-16(12-23-26(7-9-28)19-14-17(30)2-4-21(19)32-23)13-24-27(8-10-29)20-15-18(31-11-6-25)3-5-22(20)33-24/h2-5,12-15,28-29H,6-11H2,1H3/i25-1.

What are the key properties of (2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate?

(2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate has a molecular weight of 487.61 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(E)-3-[5-(2-(18F)fluoroethoxy)-3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-hydroxyethyl)-1,3-benzothiazol-5-olate is sourced from PubChem (CID 57345289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).