3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole

C23H25N2O2S+ — CID 54587951

IUPAC3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole
SMILESCCN1C(=Cc2ccc3ccccc3[n+]2CC)Sc2cc(OC)c(OC)cc21
InChIInChI=1S/C23H25N2O2S/c1-5-24-17(12-11-16-9-7-8-10-18(16)24)13-23-25(6-2)19-14-20(26-3)21(27-4)15-22(19)28-23/h7-15H,5-6H2,1-4H3/q+1
InChIKeyYPIJKLMLOHVYQN-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.09
Rot. Bonds5

About 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole

3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole (PubChem CID 54587951) has the molecular formula C23H25N2O2S+ and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole
PubChem CID54587951
Molecular FormulaC23H25N2O2S+
Molecular Weight393.53 g/mol
Exact Mass393.16
IUPAC Name3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole
SMILESCCN1C(=Cc2ccc3ccccc3[n+]2CC)Sc2cc(OC)c(OC)cc21
InChIInChI=1S/C23H25N2O2S/c1-5-24-17(12-11-16-9-7-8-10-18(16)24)13-23-25(6-2)19-14-20(26-3)21(27-4)15-22(19)28-23/h7-15H,5-6H2,1-4H3/q+1
InChIKeyYPIJKLMLOHVYQN-UHFFFAOYSA-N
XLogP5.09
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.09
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'}

Analyze 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole?
The IUPAC name of 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole (CID 54587951) is 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole.
What is the SMILES notation for 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole?
The canonical SMILES for 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole is CCN1C(=Cc2ccc3ccccc3[n+]2CC)Sc2cc(OC)c(OC)cc21.
What is the InChIKey of 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole?
The InChIKey is YPIJKLMLOHVYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2O2S/c1-5-24-17(12-11-16-9-7-8-10-18(16)24)13-23-25(6-2)19-14-20(26-3)21(27-4)15-22(19)28-23/h7-15H,5-6H2,1-4H3/q+1.
What are the key properties of 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole?
3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole has a molecular weight of 393.53 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5,6-dimethoxy-1,3-benzothiazole is sourced from PubChem (CID 54587951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).