N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide

C23H24N3OS+ — CID 24869189

About N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide

N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide (PubChem CID 24869189) has the molecular formula C23H24N3OS+ and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 24869189
• Molecular Formula: C23H24N3OS+
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.16
• IUPAC Name: N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide
• SMILES: CCN1/C(=C/c2ccc3ccccc3[n+]2CC)Sc2cc(NC(C)=O)ccc21
• InChI: InChI=1S/C23H23N3OS/c1-4-25-19(12-10-17-8-6-7-9-20(17)25)15-23-26(5-2)21-13-11-18(24-16(3)27)14-22(21)28-23/h6-15H,4-5H2,1-3H3/p+1
• InChIKey: IYYRYYPASVADAQ-UHFFFAOYSA-O
• XLogP: 5.04
• TPSA: 36.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide?

The IUPAC name of N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide (CID 24869189) is N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide.

What is the SMILES notation for N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide?

The canonical SMILES for N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide is CCN1/C(=C/c2ccc3ccccc3[n+]2CC)Sc2cc(NC(C)=O)ccc21.

What is the InChIKey of N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide?

The InChIKey is IYYRYYPASVADAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3OS/c1-4-25-19(12-10-17-8-6-7-9-20(17)25)15-23-26(5-2)21-13-11-18(24-16(3)27)14-22(21)28-23/h6-15H,4-5H2,1-3H3/p+1.

What are the key properties of N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide?

N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 390.53 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 24869189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).