3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate

C27H28N3O8S4- — CID 59076041

About 3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 59076041) has the molecular formula C27H28N3O8S4- and a molecular weight of 650.80 g/mol. Its IUPAC name is 3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 59076041
• Molecular Formula: C27H28N3O8S4-
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.08
• IUPAC Name: 3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: COc1cc2sc(C=C3Sc4ccc(-n5cccc5)cc4N3CCCS(=O)(=O)[O-])[n+](CCCS(=O)(=O)[O-])c2cc1OC
• InChI: InChI=1S/C27H29N3O8S4/c1-37-22-16-21-25(17-23(22)38-2)40-27(30(21)12-6-14-42(34,35)36)18-26-29(11-5-13-41(31,32)33)20-15-19(7-8-24(20)39-26)28-9-3-4-10-28/h3-4,7-10,15-18H,5-6,11-14H2,1-2H3,(H-,31,32,33,34,35,36)/p-1
• InChIKey: YUDIUOKSMMSWSV-UHFFFAOYSA-M
• XLogP: 3.78
• TPSA: 144.91 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 59076041) is 3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate is COc1cc2sc(C=C3Sc4ccc(-n5cccc5)cc4N3CCCS(=O)(=O)[O-])[n+](CCCS(=O)(=O)[O-])c2cc1OC.

What is the InChIKey of 3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is YUDIUOKSMMSWSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29N3O8S4/c1-37-22-16-21-25(17-23(22)38-2)40-27(30(21)12-6-14-42(34,35)36)18-26-29(11-5-13-41(31,32)33)20-15-19(7-8-24(20)39-26)28-9-3-4-10-28/h3-4,7-10,15-18H,5-6,11-14H2,1-2H3,(H-,31,32,33,34,35,36)/p-1.

What are the key properties of 3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 650.80 g/mol, XLogP of 3.78, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59076041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).