2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide

C28H27IN2O2S — CID 126476179

IUPAC2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide
SMILESCC[n+]1c(/C=C2\Sc3ccc(-c4ccccc4)cc3N2CCO)ccc2cc(OC)ccc21.[I-]
InChIInChI=1S/C28H27N2O2S.HI/c1-3-29-23(11-9-22-17-24(32-2)12-13-25(22)29)19-28-30(15-16-31)26-18-21(10-14-27(26)33-28)20-7-5-4-6-8-20;/h4-14,17-19,31H,3,15-16H2,1-2H3;1H/q+1;/p-1
InChIKeyATKASUOUXSNYIG-UHFFFAOYSA-M
MW582.51 g/mol
LogP2.73
Rot. Bonds6

About 2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide

2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide (PubChem CID 126476179) has the molecular formula C28H27IN2O2S and a molecular weight of 582.51 g/mol. Its IUPAC name is 2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide.

Molecular Properties

Compound Name2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide
PubChem CID126476179
Molecular FormulaC28H27IN2O2S
Molecular Weight582.51 g/mol
Exact Mass582.08
IUPAC Name2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide
SMILESCC[n+]1c(/C=C2\Sc3ccc(-c4ccccc4)cc3N2CCO)ccc2cc(OC)ccc21.[I-]
InChIInChI=1S/C28H27N2O2S.HI/c1-3-29-23(11-9-22-17-24(32-2)12-13-25(22)29)19-28-30(15-16-31)26-18-21(10-14-27(26)33-28)20-7-5-4-6-8-20;/h4-14,17-19,31H,3,15-16H2,1-2H3;1H/q+1;/p-1
InChIKeyATKASUOUXSNYIG-UHFFFAOYSA-M
XLogP2.73
TPSA36.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
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 2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide?
The IUPAC name of 2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide (CID 126476179) is 2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide.
What is the SMILES notation for 2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide?
The canonical SMILES for 2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide is CC[n+]1c(/C=C2\Sc3ccc(-c4ccccc4)cc3N2CCO)ccc2cc(OC)ccc21.[I-].
What is the InChIKey of 2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide?
The InChIKey is ATKASUOUXSNYIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27N2O2S.HI/c1-3-29-23(11-9-22-17-24(32-2)12-13-25(22)29)19-28-30(15-16-31)26-18-21(10-14-27(26)33-28)20-7-5-4-6-8-20;/h4-14,17-19,31H,3,15-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide?
2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide has a molecular weight of 582.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide is sourced from PubChem (CID 126476179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).