3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

C22H22NO4S3+ — CID 16958409

About 3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 16958409) has the molecular formula C22H22NO4S3+ and a molecular weight of 460.62 g/mol. Its IUPAC name is 3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 16958409
• Molecular Formula: C22H22NO4S3+
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.07
• IUPAC Name: 3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: COc1cc2sc(/C=C/c3ccccc3C)[n+](CCCS(=O)(=O)O)c2c2sccc12
• InChI: InChI=1S/C22H21NO4S3/c1-15-6-3-4-7-16(15)8-9-20-23(11-5-13-30(24,25)26)21-19(29-20)14-18(27-2)17-10-12-28-22(17)21/h3-4,6-10,12,14H,5,11,13H2,1-2H3/p+1/b9-8+
• InChIKey: XLBBMPCYULANIE-CMDGGOBGSA-O
• XLogP: 5.17
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (CID 16958409) is 3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is COc1cc2sc(/C=C/c3ccccc3C)[n+](CCCS(=O)(=O)O)c2c2sccc12.

What is the InChIKey of 3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is XLBBMPCYULANIE-CMDGGOBGSA-O. The full InChI is InChI=1S/C22H21NO4S3/c1-15-6-3-4-7-16(15)8-9-20-23(11-5-13-30(24,25)26)21-19(29-20)14-18(27-2)17-10-12-28-22(17)21/h3-4,6-10,12,14H,5,11,13H2,1-2H3/p+1/b9-8+.

What are the key properties of 3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 460.62 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 16958409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).