3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C22H23N3O3S3 — CID 3720807

About 3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 3720807) has the molecular formula C22H23N3O3S3 and a molecular weight of 473.65 g/mol. Its IUPAC name is 3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 3720807
• Molecular Formula: C22H23N3O3S3
• Molecular Weight: 473.65 g/mol
• Exact Mass: 473.09
• IUPAC Name: 3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CCN1C(=CC(N)=Cc2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])Sc2ccccc21
• InChI: InChI=1S/C22H23N3O3S3/c1-2-24-17-8-3-5-10-19(17)29-21(24)14-16(23)15-22-25(12-7-13-31(26,27)28)18-9-4-6-11-20(18)30-22/h3-6,8-11,14-15,23H,2,7,12-13H2,1H3,(H,26,27,28)
• InChIKey: UOPGUEGTEGFAKJ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 90.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.65
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 3720807) is 3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCN1C(=CC(N)=Cc2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])Sc2ccccc21.

What is the InChIKey of 3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is UOPGUEGTEGFAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S3/c1-2-24-17-8-3-5-10-19(17)29-21(24)14-16(23)15-22-25(12-7-13-31(26,27)28)18-9-4-6-11-20(18)30-22/h3-6,8-11,14-15,23H,2,7,12-13H2,1H3,(H,26,27,28).

What are the key properties of 3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 473.65 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-amino-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 3720807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).