3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole

C21H19N2S+ — CID 54587966

IUPAC3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
SMILESC=CC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21
InChIInChI=1S/C21H19N2S/c1-3-13-23-14-12-16(17-8-4-5-9-18(17)23)15-21-22(2)19-10-6-7-11-20(19)24-21/h3-12,14-15H,1,13H2,2H3/q+1
InChIKeyQBNGILGFOCXQJA-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.85
Rot. Bonds3

About 3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole

3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole (PubChem CID 54587966) has the molecular formula C21H19N2S+ and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
PubChem CID54587966
Molecular FormulaC21H19N2S+
Molecular Weight331.46 g/mol
Exact Mass331.13
IUPAC Name3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
SMILESC=CC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21
InChIInChI=1S/C21H19N2S/c1-3-13-23-14-12-16(17-8-4-5-9-18(17)23)15-21-22(2)19-10-6-7-11-20(19)24-21/h3-12,14-15H,1,13H2,2H3/q+1
InChIKeyQBNGILGFOCXQJA-UHFFFAOYSA-N
XLogP4.85
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The IUPAC name of 3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole (CID 54587966) is 3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole.
What is the SMILES notation for 3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The canonical SMILES for 3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole is C=CC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21.
What is the InChIKey of 3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The InChIKey is QBNGILGFOCXQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2S/c1-3-13-23-14-12-16(17-8-4-5-9-18(17)23)15-21-22(2)19-10-6-7-11-20(19)24-21/h3-12,14-15H,1,13H2,2H3/q+1.
What are the key properties of 3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole has a molecular weight of 331.46 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 54587966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).