About 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid)
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid) (PubChem CID 23724899) has the molecular formula C61H54ClN3O9S
and a molecular weight of 1040.64 g/mol. Its IUPAC name is 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid).
Molecular Properties
| Compound Name | 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid) |
|---|
| PubChem CID | 23724899 |
|---|
| Molecular Formula | C61H54ClN3O9S |
|---|
| Molecular Weight | 1040.64 g/mol |
|---|
| Exact Mass | 1039.33 |
|---|
| IUPAC Name | 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid) |
|---|
| SMILES | O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1.O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 |
|---|
| InChI | InChI=1S/C21H26ClN3OS.2C20H14O4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;2*21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1-2,4-7,16,26H,3,8-15H2;2*1-12,21H,(H,23,24) |
|---|
| InChIKey | LXVZKKIIQLVKOO-UHFFFAOYSA-N |
|---|
| XLogP | 11.92 |
|---|
| TPSA | 179.15 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 75 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1040.64 |
| LogP ≤ 5 | 11.92 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid) 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 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid)?
The IUPAC name of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid) (CID 23724899) is 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid).
What is the SMILES notation for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid)?
The canonical SMILES for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid) is O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1.O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid)?
The InChIKey is LXVZKKIIQLVKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3OS.2C20H14O4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;2*21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1-2,4-7,16,26H,3,8-15H2;2*1-12,21H,(H,23,24).
What are the key properties of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid)?
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid) has a molecular weight of 1040.64 g/mol, XLogP of 11.92, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;bis(2-(4-hydroxy-3-phenylbenzoyl)benzoic acid) is sourced from PubChem (CID 23724899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).