4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid

C23H25Br2N2O6S4+ — CID 21059006

About 4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid

4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid (PubChem CID 21059006) has the molecular formula C23H25Br2N2O6S4+ and a molecular weight of 713.54 g/mol. Its IUPAC name is 4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
• PubChem CID: 21059006
• Molecular Formula: C23H25Br2N2O6S4+
• Molecular Weight: 713.54 g/mol
• Exact Mass: 710.90
• IUPAC Name: 4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
• SMILES: CC(CCN1/C(=C/c2sc3ccc(Br)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(Br)cc21)S(=O)(=O)O
• InChI: InChI=1S/C23H24Br2N2O6S4/c1-14(36(28,29)30)7-9-26-18-11-16(24)3-5-20(18)34-22(26)13-23-27(10-8-15(2)37(31,32)33)19-12-17(25)4-6-21(19)35-23/h3-6,11-15H,7-10H2,1-2H3,(H-,28,29,30,31,32,33)/p+1
• InChIKey: YSBSWGYHQOKRLQ-UHFFFAOYSA-O
• XLogP: 5.96
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.54
LogP ≤ 5	5.96
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 4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid?

The IUPAC name of 4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid (CID 21059006) is 4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid.

What is the SMILES notation for 4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid?

The canonical SMILES for 4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid is CC(CCN1/C(=C/c2sc3ccc(Br)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(Br)cc21)S(=O)(=O)O.

What is the InChIKey of 4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid?

The InChIKey is YSBSWGYHQOKRLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24Br2N2O6S4/c1-14(36(28,29)30)7-9-26-18-11-16(24)3-5-20(18)34-22(26)13-23-27(10-8-15(2)37(31,32)33)19-12-17(25)4-6-21(19)35-23/h3-6,11-15H,7-10H2,1-2H3,(H-,28,29,30,31,32,33)/p+1.

What are the key properties of 4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid?

4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid has a molecular weight of 713.54 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid is sourced from PubChem (CID 21059006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).