3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C31H26N3O7S4- — CID 20600342

About 3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 20600342) has the molecular formula C31H26N3O7S4- and a molecular weight of 680.83 g/mol. Its IUPAC name is 3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 20600342
• Molecular Formula: C31H26N3O7S4-
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.07
• IUPAC Name: 3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4occc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(-n3ccc4ccccc43)cc21
• InChI: InChI=1S/C31H27N3O7S4/c35-44(36,37)17-3-13-33-25-19-22(32-15-11-21-5-1-2-6-24(21)32)7-9-27(25)42-29(33)20-30-34(14-4-18-45(38,39)40)31-23-12-16-41-26(23)8-10-28(31)43-30/h1-2,5-12,15-16,19-20H,3-4,13-14,17-18H2,(H-,35,36,37,38,39,40)/p-1
• InChIKey: WSXPZTXDXCHLFL-UHFFFAOYSA-M
• XLogP: 5.66
• TPSA: 139.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 20600342) is 3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4occc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(-n3ccc4ccccc43)cc21.

What is the InChIKey of 3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is WSXPZTXDXCHLFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27N3O7S4/c35-44(36,37)17-3-13-33-25-19-22(32-15-11-21-5-1-2-6-24(21)32)7-9-27(25)42-29(33)20-30-34(14-4-18-45(38,39)40)31-23-12-16-41-26(23)8-10-28(31)43-30/h1-2,5-12,15-16,19-20H,3-4,13-14,17-18H2,(H-,35,36,37,38,39,40)/p-1.

What are the key properties of 3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 680.83 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20600342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).