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

C29H29Cl2NO3S — CID 124666589

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

(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124666589) has the molecular formula C29H29Cl2NO3S and a molecular weight of 542.53 g/mol. Its IUPAC name is (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124666589
• Molecular Formula: C29H29Cl2NO3S
• Molecular Weight: 542.53 g/mol
• Exact Mass: 541.12
• IUPAC Name: (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O
• InChI: InChI=1S/C29H29Cl2NO3S/c1-2-35-25-6-4-22(29-13-18-7-19(14-29)9-20(8-18)15-29)11-21(25)12-26-27(33)32(28(34)36-26)16-17-3-5-23(30)24(31)10-17/h3-6,10-12,18-20H,2,7-9,13-16H2,1H3/b26-12+
• InChIKey: LKJVCTFHANHZBS-RPPGKUMJSA-N
• XLogP: 8.10
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124666589) is (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O.

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

The InChIKey is LKJVCTFHANHZBS-RPPGKUMJSA-N. The full InChI is InChI=1S/C29H29Cl2NO3S/c1-2-35-25-6-4-22(29-13-18-7-19(14-29)9-20(8-18)15-29)11-21(25)12-26-27(33)32(28(34)36-26)16-17-3-5-23(30)24(31)10-17/h3-6,10-12,18-20H,2,7-9,13-16H2,1H3/b26-12+.

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

(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 542.53 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124666589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).