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

C22H23N2O2S+ — CID 5447488

IUPAC(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole
SMILESCC[n+]1c(/C=C2/Sc3ccc(OC)cc3N2C)ccc2cc(OC)ccc21
InChIInChI=1S/C22H23N2O2S/c1-5-24-16(7-6-15-12-17(25-3)8-10-19(15)24)13-22-23(2)20-14-18(26-4)9-11-21(20)27-22/h6-14H,5H2,1-4H3/q+1
InChIKeyQWZIHLFWAZCZFC-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.70
Rot. Bonds4

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

(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole (PubChem CID 5447488) has the molecular formula C22H23N2O2S+ and a molecular weight of 379.51 g/mol. Its IUPAC name is (2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole
PubChem CID5447488
Molecular FormulaC22H23N2O2S+
Molecular Weight379.51 g/mol
Exact Mass379.15
IUPAC Name(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole
SMILESCC[n+]1c(/C=C2/Sc3ccc(OC)cc3N2C)ccc2cc(OC)ccc21
InChIInChI=1S/C22H23N2O2S/c1-5-24-16(7-6-15-12-17(25-3)8-10-19(15)24)13-22-23(2)20-14-18(26-4)9-11-21(20)27-22/h6-14H,5H2,1-4H3/q+1
InChIKeyQWZIHLFWAZCZFC-UHFFFAOYSA-N
XLogP4.70
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.70
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole?
The IUPAC name of (2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole (CID 5447488) is (2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole.
What is the SMILES notation for (2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole?
The canonical SMILES for (2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole is CC[n+]1c(/C=C2/Sc3ccc(OC)cc3N2C)ccc2cc(OC)ccc21.
What is the InChIKey of (2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole?
The InChIKey is QWZIHLFWAZCZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O2S/c1-5-24-16(7-6-15-12-17(25-3)8-10-19(15)24)13-22-23(2)20-14-18(26-4)9-11-21(20)27-22/h6-14H,5H2,1-4H3/q+1.
What are the key properties of (2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole?
(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole has a molecular weight of 379.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 5447488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).