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

C22H23IN2OS — CID 75117132

IUPAC3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
SMILESCCN1C(=Cc2ccc3ccccc3[n+]2CC)Sc2ccc(OC)cc21.[I-]
InChIInChI=1S/C22H23N2OS.HI/c1-4-23-17(11-10-16-8-6-7-9-19(16)23)14-22-24(5-2)20-15-18(25-3)12-13-21(20)26-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyMLAOLHJTNXNCHO-UHFFFAOYSA-M
MW490.41 g/mol
LogP2.09
Rot. Bonds4

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

3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide (PubChem CID 75117132) has the molecular formula C22H23IN2OS and a molecular weight of 490.41 g/mol. Its IUPAC name is 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide.

Molecular Properties

Compound Name3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
PubChem CID75117132
Molecular FormulaC22H23IN2OS
Molecular Weight490.41 g/mol
Exact Mass490.06
IUPAC Name3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
SMILESCCN1C(=Cc2ccc3ccccc3[n+]2CC)Sc2ccc(OC)cc21.[I-]
InChIInChI=1S/C22H23N2OS.HI/c1-4-23-17(11-10-16-8-6-7-9-19(16)23)14-22-24(5-2)20-15-18(25-3)12-13-21(20)26-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyMLAOLHJTNXNCHO-UHFFFAOYSA-M
XLogP2.09
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide 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-methoxy-1,3-benzothiazole iodide?
The IUPAC name of 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide (CID 75117132) is 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide.
What is the SMILES notation for 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?
The canonical SMILES for 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide is CCN1C(=Cc2ccc3ccccc3[n+]2CC)Sc2ccc(OC)cc21.[I-].
What is the InChIKey of 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?
The InChIKey is MLAOLHJTNXNCHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2OS.HI/c1-4-23-17(11-10-16-8-6-7-9-19(16)23)14-22-24(5-2)20-15-18(25-3)12-13-21(20)26-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?
3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide has a molecular weight of 490.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide is sourced from PubChem (CID 75117132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).