2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid

C17H12N2O4S2 — CID 57351647

IUPAC2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid
SMILESNc1ccc(-c2nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3s2)cc1
InChIInChI=1S/C17H12N2O4S2/c18-10-3-1-9(2-4-10)17-19-14-6-5-12-13(16(14)24-17)7-11(8-15(12)20)25(21,22)23/h1-8,20H,18H2,(H,21,22,23)
InChIKeyPFVVWLNXWYQVLJ-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.65
Rot. Bonds2

About 2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid

2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid (PubChem CID 57351647) has the molecular formula C17H12N2O4S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid
PubChem CID57351647
Molecular FormulaC17H12N2O4S2
Molecular Weight372.43 g/mol
Exact Mass372.02
IUPAC Name2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid
SMILESNc1ccc(-c2nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3s2)cc1
InChIInChI=1S/C17H12N2O4S2/c18-10-3-1-9(2-4-10)17-19-14-6-5-12-13(16(14)24-17)7-11(8-15(12)20)25(21,22)23/h1-8,20H,18H2,(H,21,22,23)
InChIKeyPFVVWLNXWYQVLJ-UHFFFAOYSA-N
XLogP3.65
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid?
The IUPAC name of 2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid (CID 57351647) is 2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid.
What is the SMILES notation for 2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid?
The canonical SMILES for 2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid is Nc1ccc(-c2nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3s2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid?
The InChIKey is PFVVWLNXWYQVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S2/c18-10-3-1-9(2-4-10)17-19-14-6-5-12-13(16(14)24-17)7-11(8-15(12)20)25(21,22)23/h1-8,20H,18H2,(H,21,22,23).
What are the key properties of 2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid?
2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid has a molecular weight of 372.43 g/mol, XLogP of 3.65, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid is sourced from PubChem (CID 57351647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).