2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

C22H23N5S2 — CID 55351951

IUPAC2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESS=c1n(CN2CCN(C/C=C/c3ccccc3)CC2)nc2sc3ccccc3n12
InChIInChI=1S/C22H23N5S2/c28-22-26(23-21-27(22)19-10-4-5-11-20(19)29-21)17-25-15-13-24(14-16-25)12-6-9-18-7-2-1-3-8-18/h1-11H,12-17H2/b9-6+
InChIKeyTUIRMIUSCIAKGF-RMKNXTFCSA-N
MW421.60 g/mol
LogP4.37
Rot. Bonds5

About 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (PubChem CID 55351951) has the molecular formula C22H23N5S2 and a molecular weight of 421.60 g/mol. Its IUPAC name is 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.

Molecular Properties

Compound Name2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
PubChem CID55351951
Molecular FormulaC22H23N5S2
Molecular Weight421.60 g/mol
Exact Mass421.14
IUPAC Name2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESS=c1n(CN2CCN(C/C=C/c3ccccc3)CC2)nc2sc3ccccc3n12
InChIInChI=1S/C22H23N5S2/c28-22-26(23-21-27(22)19-10-4-5-11-20(19)29-21)17-25-15-13-24(14-16-25)12-6-9-18-7-2-1-3-8-18/h1-11H,12-17H2/b9-6+
InChIKeyTUIRMIUSCIAKGF-RMKNXTFCSA-N
XLogP4.37
TPSA28.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.60
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The IUPAC name of 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (CID 55351951) is 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.
What is the SMILES notation for 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The canonical SMILES for 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is S=c1n(CN2CCN(C/C=C/c3ccccc3)CC2)nc2sc3ccccc3n12.
What is the InChIKey of 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The InChIKey is TUIRMIUSCIAKGF-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H23N5S2/c28-22-26(23-21-27(22)19-10-4-5-11-20(19)29-21)17-25-15-13-24(14-16-25)12-6-9-18-7-2-1-3-8-18/h1-11H,12-17H2/b9-6+.
What are the key properties of 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione has a molecular weight of 421.60 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is sourced from PubChem (CID 55351951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).