(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C30H30N2O6S — CID 126280311

About (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126280311) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126280311
• Molecular Formula: C30H30N2O6S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.18
• IUPAC Name: (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O
• InChI: InChI=1S/C30H30N2O6S/c1-2-38-26-8-5-23(30-14-18-9-19(15-30)11-20(10-18)16-30)12-22(26)13-27-28(34)31(29(35)39-27)17-25(33)21-3-6-24(7-4-21)32(36)37/h3-8,12-13,18-20H,2,9-11,14-17H2,1H3/b27-13+
• InChIKey: MYLXOQVOMLOKBG-UVHMKAGCSA-N
• XLogP: 6.38
• TPSA: 106.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	6.38
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)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126280311) is (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O.

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

The InChIKey is MYLXOQVOMLOKBG-UVHMKAGCSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-2-38-26-8-5-23(30-14-18-9-19(15-30)11-20(10-18)16-30)12-22(26)13-27-28(34)31(29(35)39-27)17-25(33)21-3-6-24(7-4-21)32(36)37/h3-8,12-13,18-20H,2,9-11,14-17H2,1H3/b27-13+.

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

(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 546.65 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126280311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).