About 3-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-2-one
3-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-2-one (PubChem CID 123874535) has the molecular formula C22H21FN4O4S
and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-2-one.
Molecular Properties
| Compound Name | 3-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-2-one |
|---|
| PubChem CID | 123874535 |
|---|
| Molecular Formula | C22H21FN4O4S |
|---|
| Molecular Weight | 456.50 g/mol |
|---|
| Exact Mass | 456.13 |
|---|
| IUPAC Name | 3-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-2-one |
|---|
| SMILES | O=C1Nc2c(F)cc(Cn3c(O)csc3=O)cc2C1=Cc1cc(CN2CCOCC2)c[nH]1 |
|---|
| InChI | InChI=1S/C22H21FN4O4S/c23-18-7-13(11-27-19(28)12-32-22(27)30)6-16-17(21(29)25-20(16)18)8-15-5-14(9-24-15)10-26-1-3-31-4-2-26/h5-9,12,24,28H,1-4,10-11H2,(H,25,29) |
|---|
| InChIKey | CRUZGMAMHHOVSS-UHFFFAOYSA-N |
|---|
| XLogP | 2.46 |
|---|
| TPSA | 99.59 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 456.50 |
| LogP ≤ 5 | 2.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 3-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-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-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-2-one?
The IUPAC name of 3-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-2-one (CID 123874535) is 3-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-2-one?
The canonical SMILES for 3-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-2-one is O=C1Nc2c(F)cc(Cn3c(O)csc3=O)cc2C1=Cc1cc(CN2CCOCC2)c[nH]1.
What is the InChIKey of 3-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-2-one?
The InChIKey is CRUZGMAMHHOVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c23-18-7-13(11-27-19(28)12-32-22(27)30)6-16-17(21(29)25-20(16)18)8-15-5-14(9-24-15)10-26-1-3-31-4-2-26/h5-9,12,24,28H,1-4,10-11H2,(H,25,29).
What are the key properties of 3-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-2-one?
3-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-2-one has a molecular weight of 456.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-fluoro-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-4-hydroxy-1,3-thiazol-2-one is sourced from PubChem (CID 123874535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).