3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one

C26H20NO2S+ — CID 139223134

About 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one

3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one (PubChem CID 139223134) has the molecular formula C26H20NO2S+ and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one.

Molecular Properties

• Compound Name: 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one
• PubChem CID: 139223134
• Molecular Formula: C26H20NO2S+
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.12
• IUPAC Name: 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one
• SMILES: Cc1cccc2c(=O)c(/C=C/c3sc4ccccc4[n+]3Cc3ccccc3)coc12
• InChI: InChI=1S/C26H20NO2S/c1-18-8-7-11-21-25(28)20(17-29-26(18)21)14-15-24-27(16-19-9-3-2-4-10-19)22-12-5-6-13-23(22)30-24/h2-15,17H,16H2,1H3/q+1/b15-14+
• InChIKey: JMVVRKMWTPKCBG-CCEZHUSRSA-N
• XLogP: 5.82
• TPSA: 34.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one?

The IUPAC name of 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one (CID 139223134) is 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one.

What is the SMILES notation for 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one?

The canonical SMILES for 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one is Cc1cccc2c(=O)c(/C=C/c3sc4ccccc4[n+]3Cc3ccccc3)coc12.

What is the InChIKey of 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one?

The InChIKey is JMVVRKMWTPKCBG-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H20NO2S/c1-18-8-7-11-21-25(28)20(17-29-26(18)21)14-15-24-27(16-19-9-3-2-4-10-19)22-12-5-6-13-23(22)30-24/h2-15,17H,16H2,1H3/q+1/b15-14+.

What are the key properties of 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one?

3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one has a molecular weight of 410.52 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one is sourced from PubChem (CID 139223134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).