3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C20H20N2O3S3 — CID 3144366

About 3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 3144366) has the molecular formula C20H20N2O3S3 and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 3144366
• Molecular Formula: C20H20N2O3S3
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.06
• IUPAC Name: 3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: Cc1ccc2c(c1)N(C)C(=Cc1sc3ccccc3[n+]1CCCS(=O)(=O)[O-])S2
• InChI: InChI=1S/C20H20N2O3S3/c1-14-8-9-18-16(12-14)21(2)19(26-18)13-20-22(10-5-11-28(23,24)25)15-6-3-4-7-17(15)27-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3
• InChIKey: OMBMQPCQMUOVAC-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 64.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 3144366) is 3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is Cc1ccc2c(c1)N(C)C(=Cc1sc3ccccc3[n+]1CCCS(=O)(=O)[O-])S2.

What is the InChIKey of 3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is OMBMQPCQMUOVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S3/c1-14-8-9-18-16(12-14)21(2)19(26-18)13-20-22(10-5-11-28(23,24)25)15-6-3-4-7-17(15)27-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3.

What are the key properties of 3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 432.59 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 3144366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).