(2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole

C24H25N2S+ — CID 46500803

About (2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole

(2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole (PubChem CID 46500803) has the molecular formula C24H25N2S+ and a molecular weight of 373.55 g/mol. Its IUPAC name is (2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
• PubChem CID: 46500803
• Molecular Formula: C24H25N2S+
• Molecular Weight: 373.55 g/mol
• Exact Mass: 373.17
• IUPAC Name: (2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
• SMILES: C=CC[n+]1c(/C=C2\Sc3ccc(C)cc3N2CC)ccc2ccc(C)cc21
• InChI: InChI=1S/C24H25N2S/c1-5-13-26-20(11-10-19-9-7-17(3)14-21(19)26)16-24-25(6-2)22-15-18(4)8-12-23(22)27-24/h5,7-12,14-16H,1,6,13H2,2-4H3/q+1
• InChIKey: CLUIVFURCKPTND-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?

The IUPAC name of (2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole (CID 46500803) is (2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole.

What is the SMILES notation for (2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?

The canonical SMILES for (2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole is C=CC[n+]1c(/C=C2\Sc3ccc(C)cc3N2CC)ccc2ccc(C)cc21.

What is the InChIKey of (2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?

The InChIKey is CLUIVFURCKPTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N2S/c1-5-13-26-20(11-10-19-9-7-17(3)14-21(19)26)16-24-25(6-2)22-15-18(4)8-12-23(22)27-24/h5,7-12,14-16H,1,6,13H2,2-4H3/q+1.

What are the key properties of (2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?

(2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole has a molecular weight of 373.55 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 46500803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).