About (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one
(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one (PubChem CID 139681798) has the molecular formula C30H28N2O3S2
and a molecular weight of 528.70 g/mol. Its IUPAC name is (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one.
Molecular Properties
| Compound Name | (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one |
|---|
| PubChem CID | 139681798 |
|---|
| Molecular Formula | C30H28N2O3S2 |
|---|
| Molecular Weight | 528.70 g/mol |
|---|
| Exact Mass | 528.15 |
|---|
| IUPAC Name | (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one |
|---|
| SMILES | O=C1C(Sc2nc3ccccc3s2)=CC(O)(CCCCOc2ccccc2)/C1=C/CCc1ccncc1 |
|---|
| InChI | InChI=1S/C30H28N2O3S2/c33-28-24(12-8-9-22-15-18-31-19-16-22)30(34,17-6-7-20-35-23-10-2-1-3-11-23)21-27(28)37-29-32-25-13-4-5-14-26(25)36-29/h1-5,10-16,18-19,21,34H,6-9,17,20H2/b24-12+ |
|---|
| InChIKey | UYOVBMXGEYASIY-WYMPLXKRSA-N |
|---|
| XLogP | 6.79 |
|---|
| TPSA | 72.31 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 528.70 |
| LogP ≤ 5 | 6.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-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 (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one?
The IUPAC name of (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one (CID 139681798) is (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one.
What is the SMILES notation for (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one?
The canonical SMILES for (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one is O=C1C(Sc2nc3ccccc3s2)=CC(O)(CCCCOc2ccccc2)/C1=C/CCc1ccncc1.
What is the InChIKey of (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one?
The InChIKey is UYOVBMXGEYASIY-WYMPLXKRSA-N. The full InChI is InChI=1S/C30H28N2O3S2/c33-28-24(12-8-9-22-15-18-31-19-16-22)30(34,17-6-7-20-35-23-10-2-1-3-11-23)21-27(28)37-29-32-25-13-4-5-14-26(25)36-29/h1-5,10-16,18-19,21,34H,6-9,17,20H2/b24-12+.
What are the key properties of (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one?
(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one has a molecular weight of 528.70 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one is sourced from PubChem (CID 139681798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).