3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

C19H18N3O3S2+ — CID 122546989

IUPAC3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[n+]1c(/C=C/c2cccc3cn[nH]c23)sc2ccccc21
InChIInChI=1S/C19H17N3O3S2/c23-27(24,25)12-4-11-22-16-7-1-2-8-17(16)26-18(22)10-9-14-5-3-6-15-13-20-21-19(14)15/h1-3,5-10,13H,4,11-12H2,(H,23,24,25)/p+1
InChIKeySELZVWHOJJXCJT-UHFFFAOYSA-O
MW400.51 g/mol
LogP3.51
Rot. Bonds6

About 3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 122546989) has the molecular formula C19H18N3O3S2+ and a molecular weight of 400.51 g/mol. Its IUPAC name is 3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
PubChem CID122546989
Molecular FormulaC19H18N3O3S2+
Molecular Weight400.51 g/mol
Exact Mass400.08
IUPAC Name3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[n+]1c(/C=C/c2cccc3cn[nH]c23)sc2ccccc21
InChIInChI=1S/C19H17N3O3S2/c23-27(24,25)12-4-11-22-16-7-1-2-8-17(16)26-18(22)10-9-14-5-3-6-15-13-20-21-19(14)15/h1-3,5-10,13H,4,11-12H2,(H,23,24,25)/p+1
InChIKeySELZVWHOJJXCJT-UHFFFAOYSA-O
XLogP3.51
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 122546989) is 3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is O=S(=O)(O)CCC[n+]1c(/C=C/c2cccc3cn[nH]c23)sc2ccccc21.
What is the InChIKey of 3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The InChIKey is SELZVWHOJJXCJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17N3O3S2/c23-27(24,25)12-4-11-22-16-7-1-2-8-17(16)26-18(22)10-9-14-5-3-6-15-13-20-21-19(14)15/h1-3,5-10,13H,4,11-12H2,(H,23,24,25)/p+1.
What are the key properties of 3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 400.51 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-(1H-indazol-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 122546989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).