[(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid

C17H13Br2N2O6S4+ — CID 59893214

About [(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid

[(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid (PubChem CID 59893214) has the molecular formula C17H13Br2N2O6S4+ and a molecular weight of 629.38 g/mol. Its IUPAC name is [(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid
• PubChem CID: 59893214
• Molecular Formula: C17H13Br2N2O6S4+
• Molecular Weight: 629.38 g/mol
• Exact Mass: 626.80
• IUPAC Name: [(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid
• SMILES: O=S(=O)(O)CN1/C(=C/c2sc3ccc(Br)cc3[n+]2CS(=O)(=O)O)Sc2ccc(Br)cc21
• InChI: InChI=1S/C17H12Br2N2O6S4/c18-10-1-3-14-12(5-10)20(8-30(22,23)24)16(28-14)7-17-21(9-31(25,26)27)13-6-11(19)2-4-15(13)29-17/h1-7H,8-9H2,(H-,22,23,24,25,26,27)/p+1
• InChIKey: WDECKUUKCSLHAU-UHFFFAOYSA-O
• XLogP: 4.32
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.38
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid?

The IUPAC name of [(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid (CID 59893214) is [(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid.

What is the SMILES notation for [(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid?

The canonical SMILES for [(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid is O=S(=O)(O)CN1/C(=C/c2sc3ccc(Br)cc3[n+]2CS(=O)(=O)O)Sc2ccc(Br)cc21.

What is the InChIKey of [(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid?

The InChIKey is WDECKUUKCSLHAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12Br2N2O6S4/c18-10-1-3-14-12(5-10)20(8-30(22,23)24)16(28-14)7-17-21(9-31(25,26)27)13-6-11(19)2-4-15(13)29-17/h1-7H,8-9H2,(H-,22,23,24,25,26,27)/p+1.

What are the key properties of [(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid?

[(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid has a molecular weight of 629.38 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-5-bromo-2-[[5-bromo-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid is sourced from PubChem (CID 59893214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).