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

C28H27N2O2S+ — CID 54587941

IUPAC2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
SMILESCC[n+]1c(C=C2Sc3ccc(-c4ccccc4)cc3N2CCO)ccc2cc(OC)ccc21
InChIInChI=1S/C28H27N2O2S/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/q+1
InChIKeyQISRTSHAGWMLOA-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.73
Rot. Bonds6

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

2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol (PubChem CID 54587941) has the molecular formula C28H27N2O2S+ and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
PubChem CID54587941
Molecular FormulaC28H27N2O2S+
Molecular Weight455.60 g/mol
Exact Mass455.18
IUPAC Name2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
SMILESCC[n+]1c(C=C2Sc3ccc(-c4ccccc4)cc3N2CCO)ccc2cc(OC)ccc21
InChIInChI=1S/C28H27N2O2S/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/q+1
InChIKeyQISRTSHAGWMLOA-UHFFFAOYSA-N
XLogP5.73
TPSA36.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.73
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol?
The IUPAC name of 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol (CID 54587941) is 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol.
What is the SMILES notation for 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol?
The canonical SMILES for 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol is CC[n+]1c(C=C2Sc3ccc(-c4ccccc4)cc3N2CCO)ccc2cc(OC)ccc21.
What is the InChIKey of 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol?
The InChIKey is QISRTSHAGWMLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2O2S/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/q+1.
What are the key properties of 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol?
2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol has a molecular weight of 455.60 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol is sourced from PubChem (CID 54587941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).