3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C21H23N2O3S3+ — CID 46499292

About 3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 46499292) has the molecular formula C21H23N2O3S3+ and a molecular weight of 447.63 g/mol. Its IUPAC name is 3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 46499292
• Molecular Formula: C21H23N2O3S3+
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.09
• IUPAC Name: 3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: CC[n+]1c(/C=C2\Sc3ccc(C)cc3N2CCCS(=O)(=O)O)sc2ccccc21
• InChI: InChI=1S/C21H22N2O3S3/c1-3-22-16-7-4-5-8-18(16)27-20(22)14-21-23(11-6-12-29(24,25)26)17-13-15(2)9-10-19(17)28-21/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3/p+1
• InChIKey: WGIANPJTBFJQSH-UHFFFAOYSA-O
• XLogP: 4.71
• 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	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 46499292) is 3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CC[n+]1c(/C=C2\Sc3ccc(C)cc3N2CCCS(=O)(=O)O)sc2ccccc21.

What is the InChIKey of 3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is WGIANPJTBFJQSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N2O3S3/c1-3-22-16-7-4-5-8-18(16)27-20(22)14-21-23(11-6-12-29(24,25)26)17-13-15(2)9-10-19(17)28-21/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3/p+1.

What are the key properties of 3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 447.63 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 46499292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).