3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium

C27H18NOS2+ — CID 177124574

About 3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium

3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium (PubChem CID 177124574) has the molecular formula C27H18NOS2+ and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium.

Molecular Properties

• Compound Name: 3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium
• PubChem CID: 177124574
• Molecular Formula: C27H18NOS2+
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.08
• IUPAC Name: 3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium
• SMILES: Cc1ccc2c(oc3ccccc32)c1-c1sc2c3c(ccc2[n+]1C)sc1ccccc13
• InChI: InChI=1S/C27H18NOS2/c1-15-11-12-17-16-7-3-5-9-20(16)29-25(17)23(15)27-28(2)19-13-14-22-24(26(19)31-27)18-8-4-6-10-21(18)30-22/h3-14H,1-2H3/q+1
• InChIKey: HYUOXFMWGMBJDK-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 17.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	7.97
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-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium?

The IUPAC name of 3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium (CID 177124574) is 3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium.

What is the SMILES notation for 3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium?

The canonical SMILES for 3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium is Cc1ccc2c(oc3ccccc32)c1-c1sc2c3c(ccc2[n+]1C)sc1ccccc13.

What is the InChIKey of 3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium?

The InChIKey is HYUOXFMWGMBJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18NOS2/c1-15-11-12-17-16-7-3-5-9-20(16)29-25(17)23(15)27-28(2)19-13-14-22-24(26(19)31-27)18-8-4-6-10-21(18)30-22/h3-14H,1-2H3/q+1.

What are the key properties of 3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium?

3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium has a molecular weight of 436.58 g/mol, XLogP of 7.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium is sourced from PubChem (CID 177124574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).