About 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one
3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 3853924) has the molecular formula C26H22N4O4S
and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one.
Molecular Properties
| Compound Name | 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one |
|---|
| PubChem CID | 3853924 |
|---|
| Molecular Formula | C26H22N4O4S |
|---|
| Molecular Weight | 486.55 g/mol |
|---|
| Exact Mass | 486.14 |
|---|
| IUPAC Name | 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one |
|---|
| SMILES | O=C(c1cc2ccccc2oc1=O)N1CCC(c2nccn2Cn2c(=O)sc3ccccc32)CC1 |
|---|
| InChI | InChI=1S/C26H22N4O4S/c31-24(19-15-18-5-1-3-7-21(18)34-25(19)32)28-12-9-17(10-13-28)23-27-11-14-29(23)16-30-20-6-2-4-8-22(20)35-26(30)33/h1-8,11,14-15,17H,9-10,12-13,16H2 |
|---|
| InChIKey | XXOIEVPAYUWFHW-UHFFFAOYSA-N |
|---|
| XLogP | 3.89 |
|---|
| TPSA | 90.34 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 486.55 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'} |
|---|
Analyze 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one (CID 3853924) is 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one is O=C(c1cc2ccccc2oc1=O)N1CCC(c2nccn2Cn2c(=O)sc3ccccc32)CC1.
What is the InChIKey of 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is XXOIEVPAYUWFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c31-24(19-15-18-5-1-3-7-21(18)34-25(19)32)28-12-9-17(10-13-28)23-27-11-14-29(23)16-30-20-6-2-4-8-22(20)35-26(30)33/h1-8,11,14-15,17H,9-10,12-13,16H2.
What are the key properties of 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one?
3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 486.55 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]imidazol-1-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 3853924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).