5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid

C23H24Br2N2O6S4+2 — CID 58715185

IUPAC5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid
SMILESO=S(=O)(O)CCCC[n+]1c(C=C2Sc3ccc(Br)cc3[N+]23CCCC3S(=O)(=O)O)sc2ccc(Br)cc21
InChIInChI=1S/C23H22Br2N2O6S4/c24-15-5-7-19-17(12-15)26(9-1-2-11-36(28,29)30)21(34-19)14-22-27(10-3-4-23(27)37(31,32)33)18-13-16(25)6-8-20(18)35-22/h5-8,12-14,23H,1-4,9-11H2/p+2
InChIKeyPDLQERSKWSMFGT-UHFFFAOYSA-P
MW712.53 g/mol
LogP5.80
Rot. Bonds7

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

5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid (PubChem CID 58715185) has the molecular formula C23H24Br2N2O6S4+2 and a molecular weight of 712.53 g/mol. Its IUPAC name is 5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid.

Molecular Properties

Compound Name5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid
PubChem CID58715185
Molecular FormulaC23H24Br2N2O6S4+2
Molecular Weight712.53 g/mol
Exact Mass709.89
IUPAC Name5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid
SMILESO=S(=O)(O)CCCC[n+]1c(C=C2Sc3ccc(Br)cc3[N+]23CCCC3S(=O)(=O)O)sc2ccc(Br)cc21
InChIInChI=1S/C23H22Br2N2O6S4/c24-15-5-7-19-17(12-15)26(9-1-2-11-36(28,29)30)21(34-19)14-22-27(10-3-4-23(27)37(31,32)33)18-13-16(25)6-8-20(18)35-22/h5-8,12-14,23H,1-4,9-11H2/p+2
InChIKeyPDLQERSKWSMFGT-UHFFFAOYSA-P
XLogP5.80
TPSA112.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.53
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid?
The IUPAC name of 5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid (CID 58715185) is 5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid.
What is the SMILES notation for 5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid?
The canonical SMILES for 5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid is O=S(=O)(O)CCCC[n+]1c(C=C2Sc3ccc(Br)cc3[N+]23CCCC3S(=O)(=O)O)sc2ccc(Br)cc21.
What is the InChIKey of 5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid?
The InChIKey is PDLQERSKWSMFGT-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H22Br2N2O6S4/c24-15-5-7-19-17(12-15)26(9-1-2-11-36(28,29)30)21(34-19)14-22-27(10-3-4-23(27)37(31,32)33)18-13-16(25)6-8-20(18)35-22/h5-8,12-14,23H,1-4,9-11H2/p+2.
What are the key properties of 5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid?
5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid has a molecular weight of 712.53 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid is sourced from PubChem (CID 58715185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).