(5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C23H23ClN2O6S — CID 126015841

About (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126015841) has the molecular formula C23H23ClN2O6S and a molecular weight of 490.97 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126015841
• Molecular Formula: C23H23ClN2O6S
• Molecular Weight: 490.97 g/mol
• Exact Mass: 490.10
• IUPAC Name: (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H23ClN2O6S/c1-4-14(3)25-22(27)20(33-23(25)28)12-16-10-18(24)21(19(11-16)31-5-2)32-13-15-7-6-8-17(9-15)26(29)30/h6-12,14H,4-5,13H2,1-3H3/b20-12+/t14-/m0/s1
• InChIKey: CKNBSBKABKIFMW-PVGUKEHMSA-N
• XLogP: 6.06
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.97
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126015841) is (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is CKNBSBKABKIFMW-PVGUKEHMSA-N. The full InChI is InChI=1S/C23H23ClN2O6S/c1-4-14(3)25-22(27)20(33-23(25)28)12-16-10-18(24)21(19(11-16)31-5-2)32-13-15-7-6-8-17(9-15)26(29)30/h6-12,14H,4-5,13H2,1-3H3/b20-12+/t14-/m0/s1.

What are the key properties of (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 490.97 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126015841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).