(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide

C23H25IN2O2S — CID 126476218

IUPAC(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
SMILESCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2ccc(OC)cc21.[I-]
InChIInChI=1S/C23H25N2O2S.HI/c1-5-24-17(8-7-16-13-18(26-3)9-11-20(16)24)14-23-25(6-2)21-15-19(27-4)10-12-22(21)28-23;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyRFWRRCFVBUSVQB-UHFFFAOYSA-M
MW520.44 g/mol
LogP2.10
Rot. Bonds5

About (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide

(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide (PubChem CID 126476218) has the molecular formula C23H25IN2O2S and a molecular weight of 520.44 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
PubChem CID126476218
Molecular FormulaC23H25IN2O2S
Molecular Weight520.44 g/mol
Exact Mass520.07
IUPAC Name(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
SMILESCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2ccc(OC)cc21.[I-]
InChIInChI=1S/C23H25N2O2S.HI/c1-5-24-17(8-7-16-13-18(26-3)9-11-20(16)24)14-23-25(6-2)21-15-19(27-4)10-12-22(21)28-23;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyRFWRRCFVBUSVQB-UHFFFAOYSA-M
XLogP2.10
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide (CID 126476218) is (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide is CCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2ccc(OC)cc21.[I-].
What is the InChIKey of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?
The InChIKey is RFWRRCFVBUSVQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2O2S.HI/c1-5-24-17(8-7-16-13-18(26-3)9-11-20(16)24)14-23-25(6-2)21-15-19(27-4)10-12-22(21)28-23;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide has a molecular weight of 520.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide is sourced from PubChem (CID 126476218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).