(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate

C28H28N2O4S2 — CID 21233397

About (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate

(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate (PubChem CID 21233397) has the molecular formula C28H28N2O4S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate
• PubChem CID: 21233397
• Molecular Formula: C28H28N2O4S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.15
• IUPAC Name: (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate
• SMILES: CCN1/C(=C/c2ccc3ccccc3[n+]2CC)Sc2ccc(O)cc21.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C21H20N2OS.C7H8O3S/c1-3-22-16(10-9-15-7-5-6-8-18(15)22)13-21-23(4-2)19-14-17(24)11-12-20(19)25-21;1-6-2-4-7(5-3-6)11(8,9)10/h5-14H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)
• InChIKey: FGLWERMQSHZHRV-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 84.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate?

The IUPAC name of (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate (CID 21233397) is (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate.

What is the SMILES notation for (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate?

The canonical SMILES for (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate is CCN1/C(=C/c2ccc3ccccc3[n+]2CC)Sc2ccc(O)cc21.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate?

The InChIKey is FGLWERMQSHZHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS.C7H8O3S/c1-3-22-16(10-9-15-7-5-6-8-18(15)22)13-21-23(4-2)19-14-17(24)11-12-20(19)25-21;1-6-2-4-7(5-3-6)11(8,9)10/h5-14H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10).

What are the key properties of (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate?

(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate has a molecular weight of 520.68 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate is sourced from PubChem (CID 21233397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).