About (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
(2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 118728679) has the molecular formula C31H22BrN3O6S3
and a molecular weight of 708.64 g/mol. Its IUPAC name is (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
Molecular Properties
| Compound Name | (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide |
|---|
| PubChem CID | 118728679 |
|---|
| Molecular Formula | C31H22BrN3O6S3 |
|---|
| Molecular Weight | 708.64 g/mol |
|---|
| Exact Mass | 706.99 |
|---|
| IUPAC Name | (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide |
|---|
| SMILES | O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S |
|---|
| InChI | InChI=1S/C31H22BrN3O6S3/c32-24-14-8-20(9-15-24)18-27(29(36)33-44(40,41)26-4-2-1-3-5-26)34-30(37)28(43-31(34)42)19-21-6-10-22(11-7-21)23-12-16-25(17-13-23)35(38)39/h1-17,19,27H,18H2,(H,33,36)/b28-19-/t27-/m0/s1 |
|---|
| InChIKey | WVYGCYJTGGCNTL-QWJUGSESSA-N |
|---|
| XLogP | 6.34 |
|---|
| TPSA | 126.69 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 708.64 |
| LogP ≤ 5 | 6.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide 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 (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 118728679) is (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S.
What is the InChIKey of (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is WVYGCYJTGGCNTL-QWJUGSESSA-N. The full InChI is InChI=1S/C31H22BrN3O6S3/c32-24-14-8-20(9-15-24)18-27(29(36)33-44(40,41)26-4-2-1-3-5-26)34-30(37)28(43-31(34)42)19-21-6-10-22(11-7-21)23-12-16-25(17-13-23)35(38)39/h1-17,19,27H,18H2,(H,33,36)/b28-19-/t27-/m0/s1.
What are the key properties of (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
(2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 708.64 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(benzenesulfonyl)-3-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-nitrophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 118728679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).