2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C22H20N4O3S — CID 112764820

About 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 112764820) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
• PubChem CID: 112764820
• Molecular Formula: C22H20N4O3S
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.13
• IUPAC Name: 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
• SMILES: O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(Cc2nc3ccccc3s2)CC1
• InChI: InChI=1S/C22H20N4O3S/c27-20(14-26-21(28)15-5-1-2-6-16(15)22(26)29)25-11-9-24(10-12-25)13-19-23-17-7-3-4-8-18(17)30-19/h1-8H,9-14H2
• InChIKey: PJXHIRPVZGSKHK-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 112764820) is 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(Cc2nc3ccccc3s2)CC1.

What is the InChIKey of 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

The InChIKey is PJXHIRPVZGSKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c27-20(14-26-21(28)15-5-1-2-6-16(15)22(26)29)25-11-9-24(10-12-25)13-19-23-17-7-3-4-8-18(17)30-19/h1-8H,9-14H2.

What are the key properties of 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 420.49 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 112764820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).