[3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate

C15H15N3O3S2 — CID 21455596

IUPAC[3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate
SMILESCN(C)c1cccc(OS(=O)(=O)c2ccc3nc(N)sc3c2)c1
InChIInChI=1S/C15H15N3O3S2/c1-18(2)10-4-3-5-11(8-10)21-23(19,20)12-6-7-13-14(9-12)22-15(16)17-13/h3-9H,1-2H3,(H2,16,17)
InChIKeyOSXAOWMOHUYSPG-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.71
Rot. Bonds4

About [3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate

[3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate (PubChem CID 21455596) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate
PubChem CID21455596
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC Name[3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate
SMILESCN(C)c1cccc(OS(=O)(=O)c2ccc3nc(N)sc3c2)c1
InChIInChI=1S/C15H15N3O3S2/c1-18(2)10-4-3-5-11(8-10)21-23(19,20)12-6-7-13-14(9-12)22-15(16)17-13/h3-9H,1-2H3,(H2,16,17)
InChIKeyOSXAOWMOHUYSPG-UHFFFAOYSA-N
XLogP2.71
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate?
The IUPAC name of [3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate (CID 21455596) is [3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate.
What is the SMILES notation for [3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate?
The canonical SMILES for [3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate is CN(C)c1cccc(OS(=O)(=O)c2ccc3nc(N)sc3c2)c1.
What is the InChIKey of [3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate?
The InChIKey is OSXAOWMOHUYSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c1-18(2)10-4-3-5-11(8-10)21-23(19,20)12-6-7-13-14(9-12)22-15(16)17-13/h3-9H,1-2H3,(H2,16,17).
What are the key properties of [3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate?
[3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate has a molecular weight of 349.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl] 2-amino-1,3-benzothiazole-6-sulfonate is sourced from PubChem (CID 21455596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).