(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole

C28H33N2S+ — CID 58601270

About (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole

(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole (PubChem CID 58601270) has the molecular formula C28H33N2S+ and a molecular weight of 429.65 g/mol. Its IUPAC name is (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
• PubChem CID: 58601270
• Molecular Formula: C28H33N2S+
• Molecular Weight: 429.65 g/mol
• Exact Mass: 429.24
• IUPAC Name: (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
• SMILES: CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccc(C3CCCCC3)cc21
• InChI: InChI=1S/C28H33N2S/c1-4-29-24(14-12-23-17-20(3)11-15-25(23)29)19-28-30(5-2)26-18-22(13-16-27(26)31-28)21-9-7-6-8-10-21/h11-19,21H,4-10H2,1-3H3/q+1
• InChIKey: OVKNFPKXWLIUCF-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.65
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?

The IUPAC name of (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole (CID 58601270) is (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole.

What is the SMILES notation for (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?

The canonical SMILES for (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole is CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccc(C3CCCCC3)cc21.

What is the InChIKey of (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?

The InChIKey is OVKNFPKXWLIUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2S/c1-4-29-24(14-12-23-17-20(3)11-15-25(23)29)19-28-30(5-2)26-18-22(13-16-27(26)31-28)21-9-7-6-8-10-21/h11-19,21H,4-10H2,1-3H3/q+1.

What are the key properties of (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?

(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole has a molecular weight of 429.65 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 58601270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).