1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione

C22H18N4O3S — CID 155519442

IUPAC1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn2c(n1)sc1ccccc12
InChIInChI=1S/C22H18N4O3S/c27-19(16-14-26-17-8-4-5-9-18(17)30-22(26)23-16)21(29)25-12-10-24(11-13-25)20(28)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeyJMCOCRWFKWFOKS-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.72
Rot. Bonds3

About 1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione (PubChem CID 155519442) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione
PubChem CID155519442
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn2c(n1)sc1ccccc12
InChIInChI=1S/C22H18N4O3S/c27-19(16-14-26-17-8-4-5-9-18(17)30-22(26)23-16)21(29)25-12-10-24(11-13-25)20(28)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeyJMCOCRWFKWFOKS-UHFFFAOYSA-N
XLogP2.72
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 14067629
[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]benzothiazol-2-ylmethanone
CID 24735285
1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 6481408
1-(1-benzoylindol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 506456
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione
CID 506420
(2-phenylimidazo[2,1-b][1,3]benzothiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 22523687
7-chloroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid
CID 118971242
1-(4-benzoylpiperazin-1-yl)-2-(1H-indol-2-yl)ethane-1,2-dione
CID 10269957
(4-aminopiperazin-1-yl)-phenylmethanone
CID 12554633
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione
CID 506438
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione (CID 155519442) is 1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn2c(n1)sc1ccccc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione?
The InChIKey is JMCOCRWFKWFOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c27-19(16-14-26-17-8-4-5-9-18(17)30-22(26)23-16)21(29)25-12-10-24(11-13-25)20(28)15-6-2-1-3-7-15/h1-9,14H,10-13H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione has a molecular weight of 418.48 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione is sourced from PubChem (CID 155519442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).