2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione

C23H22N4O2S — CID 10025027

IUPAC2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/CN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H22N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h1-10H,11-16H2/b6-5+
InChIKeyKYIHOKVBWAILAC-AATRIKPKSA-N
MW418.52 g/mol
LogP3.27
Rot. Bonds5

About 2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione

2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione (PubChem CID 10025027) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
PubChem CID10025027
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/CN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H22N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h1-10H,11-16H2/b6-5+
InChIKeyKYIHOKVBWAILAC-AATRIKPKSA-N
XLogP3.27
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione (CID 10025027) is 2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C/C=C/CN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
The InChIKey is KYIHOKVBWAILAC-AATRIKPKSA-N. The full InChI is InChI=1S/C23H22N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h1-10H,11-16H2/b6-5+.
What are the key properties of 2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione has a molecular weight of 418.52 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 10025027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).