3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

C21H23N2O3S3+ — CID 135453466

About 3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 135453466) has the molecular formula C21H23N2O3S3+ and a molecular weight of 447.63 g/mol. Its IUPAC name is 3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 135453466
• Molecular Formula: C21H23N2O3S3+
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.09
• IUPAC Name: 3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CN1CCS/C1=C/C=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O
• InChI: InChI=1S/C21H22N2O3S3/c1-22-13-14-27-19(22)8-4-9-20-23(12-5-15-29(24,25)26)21-17-7-3-2-6-16(17)10-11-18(21)28-20/h2-4,6-11H,5,12-15H2,1H3/p+1
• InChIKey: QWYUPUKNJAUPPW-UHFFFAOYSA-O
• XLogP: 4.15
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (CID 135453466) is 3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is CN1CCS/C1=C/C=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O.

What is the InChIKey of 3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is QWYUPUKNJAUPPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N2O3S3/c1-22-13-14-27-19(22)8-4-9-20-23(12-5-15-29(24,25)26)21-17-7-3-2-6-16(17)10-11-18(21)28-20/h2-4,6-11H,5,12-15H2,1H3/p+1.

What are the key properties of 3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 447.63 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 135453466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).