3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione

C23H24N4O3S — CID 2936653

IUPAC3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1cccc(N2C(=O)CC(N3CCN(c4nc5ccccc5s4)CC3)C2=O)c1
InChIInChI=1S/C23H24N4O3S/c1-2-30-17-7-5-6-16(14-17)27-21(28)15-19(22(27)29)25-10-12-26(13-11-25)23-24-18-8-3-4-9-20(18)31-23/h3-9,14,19H,2,10-13,15H2,1H3
InChIKeyPONFXZVCBOUXAZ-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.15
Rot. Bonds5

About 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione

3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2936653) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2936653
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1cccc(N2C(=O)CC(N3CCN(c4nc5ccccc5s4)CC3)C2=O)c1
InChIInChI=1S/C23H24N4O3S/c1-2-30-17-7-5-6-16(14-17)27-21(28)15-19(22(27)29)25-10-12-26(13-11-25)23-24-18-8-3-4-9-20(18)31-23/h3-9,14,19H,2,10-13,15H2,1H3
InChIKeyPONFXZVCBOUXAZ-UHFFFAOYSA-N
XLogP3.15
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2866902
1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 5296810
(3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 41270698
(3S)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1035139
1-[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 2884054
(3R)-1-(4-methoxyphenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261246
3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 2950190
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 51859533
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2896881
(3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1115570
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051
2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941572

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione (CID 2936653) is 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione is CCOc1cccc(N2C(=O)CC(N3CCN(c4nc5ccccc5s4)CC3)C2=O)c1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is PONFXZVCBOUXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-2-30-17-7-5-6-16(14-17)27-21(28)15-19(22(27)29)25-10-12-26(13-11-25)23-24-18-8-3-4-9-20(18)31-23/h3-9,14,19H,2,10-13,15H2,1H3.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione?
3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 436.54 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2936653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).