3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione

C10H10N2OS2 — CID 2223619

IUPAC3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione
SMILESON/C=C/Cn1c(=S)sc2ccccc21
InChIInChI=1S/C10H10N2OS2/c13-11-6-3-7-12-8-4-1-2-5-9(8)15-10(12)14/h1-6,11,13H,7H2/b6-3+
InChIKeyCTKLTHUYBZYMLY-ZZXKWVIFSA-N
MW238.34 g/mol
LogP2.92
Rot. Bonds3

About 3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione

3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione (PubChem CID 2223619) has the molecular formula C10H10N2OS2 and a molecular weight of 238.34 g/mol. Its IUPAC name is 3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione
PubChem CID2223619
Molecular FormulaC10H10N2OS2
Molecular Weight238.34 g/mol
Exact Mass238.02
IUPAC Name3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione
SMILESON/C=C/Cn1c(=S)sc2ccccc21
InChIInChI=1S/C10H10N2OS2/c13-11-6-3-7-12-8-4-1-2-5-9(8)15-10(12)14/h1-6,11,13H,7H2/b6-3+
InChIKeyCTKLTHUYBZYMLY-ZZXKWVIFSA-N
XLogP2.92
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione (CID 2223619) is 3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione is ON/C=C/Cn1c(=S)sc2ccccc21.
What is the InChIKey of 3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione?
The InChIKey is CTKLTHUYBZYMLY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H10N2OS2/c13-11-6-3-7-12-8-4-1-2-5-9(8)15-10(12)14/h1-6,11,13H,7H2/b6-3+.
What are the key properties of 3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione?
3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione has a molecular weight of 238.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione is sourced from PubChem (CID 2223619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).