3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide

C22H21IN2O2S — CID 138399703

About 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide

3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide (PubChem CID 138399703) has the molecular formula C22H21IN2O2S and a molecular weight of 504.39 g/mol. Its IUPAC name is 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide
• PubChem CID: 138399703
• Molecular Formula: C22H21IN2O2S
• Molecular Weight: 504.39 g/mol
• Exact Mass: 504.04
• IUPAC Name: 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide
• SMILES: CC[n+]1c(/C=C2\Sc3ccccc3N2CCC(=O)[O-])ccc2ccccc21.I
• InChI: InChI=1S/C22H20N2O2S.HI/c1-2-23-17(12-11-16-7-3-4-8-18(16)23)15-21-24(14-13-22(25)26)19-9-5-6-10-20(19)27-21;/h3-12,15H,2,13-14H2,1H3;1H
• InChIKey: MLKLIWREVBOCRN-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 47.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.39
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', '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 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide?

The IUPAC name of 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide (CID 138399703) is 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide.

What is the SMILES notation for 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide?

The canonical SMILES for 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide is CC[n+]1c(/C=C2\Sc3ccccc3N2CCC(=O)[O-])ccc2ccccc21.I.

What is the InChIKey of 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide?

The InChIKey is MLKLIWREVBOCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S.HI/c1-2-23-17(12-11-16-7-3-4-8-18(16)23)15-21-24(14-13-22(25)26)19-9-5-6-10-20(19)27-21;/h3-12,15H,2,13-14H2,1H3;1H.

What are the key properties of 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide?

3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide has a molecular weight of 504.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide is sourced from PubChem (CID 138399703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).