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

C23H23ClN4O2S — CID 67835829

IUPAC2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CC=CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H22N4O2S.ClH/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;1H
InChIKeyHQFRATZCEPWEPV-UHFFFAOYSA-N
MW454.98 g/mol
LogP3.69
Rot. Bonds5

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

2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride (PubChem CID 67835829) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride
PubChem CID67835829
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CC=CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H22N4O2S.ClH/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;1H
InChIKeyHQFRATZCEPWEPV-UHFFFAOYSA-N
XLogP3.69
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride (CID 67835829) is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1CC=CCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is HQFRATZCEPWEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S.ClH/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;1H.
What are the key properties of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride?
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 454.98 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 67835829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).