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

C23H20N4O3S — CID 155537665

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cn2c(n1)sc1ccccc12
InChIInChI=1S/C23H20N4O3S/c1-15-13-25(21(29)16-7-3-2-4-8-16)11-12-26(15)22(30)20(28)17-14-27-18-9-5-6-10-19(18)31-23(27)24-17/h2-10,14-15H,11-13H2,1H3/t15-/m1/s1
InChIKeyZQKBHVRMDLYUBL-OAHLLOKOSA-N
MW432.51 g/mol
LogP3.10
Rot. Bonds3

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

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione (PubChem CID 155537665) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione
PubChem CID155537665
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cn2c(n1)sc1ccccc12
InChIInChI=1S/C23H20N4O3S/c1-15-13-25(21(29)16-7-3-2-4-8-16)11-12-26(15)22(30)20(28)17-14-27-18-9-5-6-10-19(18)31-23(27)24-17/h2-10,14-15H,11-13H2,1H3/t15-/m1/s1
InChIKeyZQKBHVRMDLYUBL-OAHLLOKOSA-N
XLogP3.10
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione (CID 155537665) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cn2c(n1)sc1ccccc12.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione?
The InChIKey is ZQKBHVRMDLYUBL-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-15-13-25(21(29)16-7-3-2-4-8-16)11-12-26(15)22(30)20(28)17-14-27-18-9-5-6-10-19(18)31-23(27)24-17/h2-10,14-15H,11-13H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione has a molecular weight of 432.51 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-imidazo[2,1-b][1,3]benzothiazol-2-ylethane-1,2-dione is sourced from PubChem (CID 155537665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).