About (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one
(5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one (PubChem CID 7100457) has the molecular formula C26H22FN3O2S2
and a molecular weight of 491.61 g/mol. Its IUPAC name is (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one |
|---|
| PubChem CID | 7100457 |
|---|
| Molecular Formula | C26H22FN3O2S2 |
|---|
| Molecular Weight | 491.61 g/mol |
|---|
| Exact Mass | 491.11 |
|---|
| IUPAC Name | (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one |
|---|
| SMILES | COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@H](C)c3ccccc3)N(c3ccc(F)cc3)C1=O)S2 |
|---|
| InChI | InChI=1S/C26H22FN3O2S2/c1-16(17-7-5-4-6-8-17)28-26-30(19-11-9-18(27)10-12-19)24(31)23(34-26)25-29(2)21-15-20(32-3)13-14-22(21)33-25/h4-16H,1-3H3/b25-23-,28-26-/t16-/m1/s1 |
|---|
| InChIKey | ZRAPDXPZQMVBGG-ZGBNMBJQSA-N |
|---|
| XLogP | 6.44 |
|---|
| TPSA | 45.14 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 491.61 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-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)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one (CID 7100457) is (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@H](C)c3ccccc3)N(c3ccc(F)cc3)C1=O)S2.
What is the InChIKey of (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one?
The InChIKey is ZRAPDXPZQMVBGG-ZGBNMBJQSA-N. The full InChI is InChI=1S/C26H22FN3O2S2/c1-16(17-7-5-4-6-8-17)28-26-30(19-11-9-18(27)10-12-19)24(31)23(34-26)25-29(2)21-15-20(32-3)13-14-22(21)33-25/h4-16H,1-3H3/b25-23-,28-26-/t16-/m1/s1.
What are the key properties of (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one?
(5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one has a molecular weight of 491.61 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 7100457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).