(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C24H24N2O7S — CID 126359318

About (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126359318) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126359318
• Molecular Formula: C24H24N2O7S
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.13
• IUPAC Name: (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O[C@H](C)CC
• InChI: InChI=1S/C24H24N2O7S/c1-4-15(3)33-20-11-6-16(12-21(20)32-5-2)13-22-23(28)25(24(29)34-22)14-19(27)17-7-9-18(10-8-17)26(30)31/h6-13,15H,4-5,14H2,1-3H3/b22-13+/t15-/m1/s1
• InChIKey: RCTAGHIZNSBBMD-IKMPRTQCSA-N
• XLogP: 5.09
• TPSA: 116.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126359318) is (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O[C@H](C)CC.

What is the InChIKey of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is RCTAGHIZNSBBMD-IKMPRTQCSA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-4-15(3)33-20-11-6-16(12-21(20)32-5-2)13-22-23(28)25(24(29)34-22)14-19(27)17-7-9-18(10-8-17)26(30)31/h6-13,15H,4-5,14H2,1-3H3/b22-13+/t15-/m1/s1.

What are the key properties of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 484.53 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126359318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).