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

C21H22N2O5S3 — CID 59943301

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

3-[5-methoxy-2-[(5-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 59943301) has the molecular formula C21H22N2O5S3 and a molecular weight of 478.62 g/mol. Its IUPAC name is 3-[5-methoxy-2-[(5-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-methoxy-2-[(5-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 59943301
• Molecular Formula: C21H22N2O5S3
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.07
• IUPAC Name: 3-[5-methoxy-2-[(5-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])C(=Cc1sc3ccc(OC)cc3[n+]1C)S2
• InChI: InChI=1S/C21H22N2O5S3/c1-22-16-11-14(27-2)5-7-18(16)29-20(22)13-21-23(9-4-10-31(24,25)26)17-12-15(28-3)6-8-19(17)30-21/h5-8,11-13H,4,9-10H2,1-3H3
• InChIKey: YSDLDWVYYIGSBQ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 82.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-[5-methoxy-2-[(5-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 59943301) is 3-[5-methoxy-2-[(5-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

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

The canonical SMILES for 3-[5-methoxy-2-[(5-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])C(=Cc1sc3ccc(OC)cc3[n+]1C)S2.

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

The InChIKey is YSDLDWVYYIGSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S3/c1-22-16-11-14(27-2)5-7-18(16)29-20(22)13-21-23(9-4-10-31(24,25)26)17-12-15(28-3)6-8-19(17)30-21/h5-8,11-13H,4,9-10H2,1-3H3.

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

3-[5-methoxy-2-[(5-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 478.62 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methoxy-2-[(5-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59943301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).