3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole

C27H23N2S+ — CID 152889713

About 3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole

3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole (PubChem CID 152889713) has the molecular formula C27H23N2S+ and a molecular weight of 407.56 g/mol. Its IUPAC name is 3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
• PubChem CID: 152889713
• Molecular Formula: C27H23N2S+
• Molecular Weight: 407.56 g/mol
• Exact Mass: 407.16
• IUPAC Name: 3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
• SMILES: C[n+]1ccc(C=CC=C2Sc3ccccc3N2Cc2ccccc2)c2ccccc21
• InChI: InChI=1S/C27H23N2S/c1-28-19-18-22(23-13-5-6-14-24(23)28)12-9-17-27-29(20-21-10-3-2-4-11-21)25-15-7-8-16-26(25)30-27/h2-19H,20H2,1H3/q+1
• InChIKey: UDFBMYDXKKJMRU-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.56
LogP ≤ 5	6.33
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole?

The IUPAC name of 3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole (CID 152889713) is 3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole.

What is the SMILES notation for 3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole?

The canonical SMILES for 3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole is C[n+]1ccc(C=CC=C2Sc3ccccc3N2Cc2ccccc2)c2ccccc21.

What is the InChIKey of 3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole?

The InChIKey is UDFBMYDXKKJMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2S/c1-28-19-18-22(23-13-5-6-14-24(23)28)12-9-17-27-29(20-21-10-3-2-4-11-21)25-15-7-8-16-26(25)30-27/h2-19H,20H2,1H3/q+1.

What are the key properties of 3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole?

3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole has a molecular weight of 407.56 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole is sourced from PubChem (CID 152889713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).