About 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23964463) has the molecular formula C27H26N6O2S
and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
Molecular Properties
| Compound Name | 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one |
|---|
| PubChem CID | 23964463 |
|---|
| Molecular Formula | C27H26N6O2S |
|---|
| Molecular Weight | 498.61 g/mol |
|---|
| Exact Mass | 498.18 |
|---|
| IUPAC Name | 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one |
|---|
| SMILES | Cc1c(/N=c2\scc(-c3ccco3)n2N=Cc2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C |
|---|
| InChI | InChI=1S/C27H26N6O2S/c1-19-25(26(34)33(31(19)4)22-9-6-5-7-10-22)29-27-32(23(18-36-27)24-11-8-16-35-24)28-17-20-12-14-21(15-13-20)30(2)3/h5-18H,1-4H3/b28-17?,29-27- |
|---|
| InChIKey | DWZVQZXZFJWVQB-CBIDTABESA-N |
|---|
| XLogP | 4.79 |
|---|
| TPSA | 72.96 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 498.61 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-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 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23964463) is 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=c2\scc(-c3ccco3)n2N=Cc2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is DWZVQZXZFJWVQB-CBIDTABESA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-19-25(26(34)33(31(19)4)22-9-6-5-7-10-22)29-27-32(23(18-36-27)24-11-8-16-35-24)28-17-20-12-14-21(15-13-20)30(2)3/h5-18H,1-4H3/b28-17?,29-27-.
What are the key properties of 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 498.61 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23964463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).