3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

C21H18F2NO4S3+ — CID 27111247

About 3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 27111247) has the molecular formula C21H18F2NO4S3+ and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 27111247
• Molecular Formula: C21H18F2NO4S3+
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.04
• IUPAC Name: 3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: COc1cc2sc(/C=C/c3ccc(F)c(F)c3)[n+](CCCS(=O)(=O)O)c2c2sccc12
• InChI: InChI=1S/C21H17F2NO4S3/c1-28-17-12-18-20(21-14(17)7-9-29-21)24(8-2-10-31(25,26)27)19(30-18)6-4-13-3-5-15(22)16(23)11-13/h3-7,9,11-12H,2,8,10H2,1H3/p+1/b6-4+
• InChIKey: RRFJYALWARDCDE-GQCTYLIASA-O
• XLogP: 5.14
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.14
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-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (CID 27111247) is 3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is COc1cc2sc(/C=C/c3ccc(F)c(F)c3)[n+](CCCS(=O)(=O)O)c2c2sccc12.

What is the InChIKey of 3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is RRFJYALWARDCDE-GQCTYLIASA-O. The full InChI is InChI=1S/C21H17F2NO4S3/c1-28-17-12-18-20(21-14(17)7-9-29-21)24(8-2-10-31(25,26)27)19(30-18)6-4-13-3-5-15(22)16(23)11-13/h3-7,9,11-12H,2,8,10H2,1H3/p+1/b6-4+.

What are the key properties of 3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 482.58 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 27111247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).