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

C28H27Cl2NO3S — CID 124664721

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

(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124664721) has the molecular formula C28H27Cl2NO3S and a molecular weight of 528.50 g/mol. Its IUPAC name is (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124664721
• Molecular Formula: C28H27Cl2NO3S
• Molecular Weight: 528.50 g/mol
• Exact Mass: 527.11
• IUPAC Name: (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2Cl)C1=O
• InChI: InChI=1S/C28H27Cl2NO3S/c1-34-24-5-3-21(28-12-16-6-17(13-28)8-18(7-16)14-28)9-20(24)10-25-26(32)31(27(33)35-25)15-19-2-4-22(29)11-23(19)30/h2-5,9-11,16-18H,6-8,12-15H2,1H3/b25-10+
• InChIKey: XTJCOQQDTANPFA-KIBLKLHPSA-N
• XLogP: 7.71
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	7.71
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-methoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124664721) is (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2Cl)C1=O.

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

The InChIKey is XTJCOQQDTANPFA-KIBLKLHPSA-N. The full InChI is InChI=1S/C28H27Cl2NO3S/c1-34-24-5-3-21(28-12-16-6-17(13-28)8-18(7-16)14-28)9-20(24)10-25-26(32)31(27(33)35-25)15-19-2-4-22(29)11-23(19)30/h2-5,9-11,16-18H,6-8,12-15H2,1H3/b25-10+.

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

(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 528.50 g/mol, XLogP of 7.71, 5 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-methoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).