(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C28H26Cl2N2O3S — CID 124666000

About (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124666000) has the molecular formula C28H26Cl2N2O3S and a molecular weight of 541.50 g/mol. Its IUPAC name is (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124666000
• Molecular Formula: C28H26Cl2N2O3S
• Molecular Weight: 541.50 g/mol
• Exact Mass: 540.10
• IUPAC Name: (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCN(CC)c1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)c(OCc2ccccc2)c1
• InChI: InChI=1S/C28H26Cl2N2O3S/c1-3-31(4-2)21-14-13-20(25(16-21)35-18-19-9-6-5-7-10-19)15-26-27(33)32(28(34)36-26)17-22-23(29)11-8-12-24(22)30/h5-16H,3-4,17-18H2,1-2H3/b26-15+
• InChIKey: RPBJRLVAUGGWIZ-CVKSISIWSA-N
• XLogP: 7.66
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124666000) is (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCN(CC)c1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)c(OCc2ccccc2)c1.

What is the InChIKey of (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is RPBJRLVAUGGWIZ-CVKSISIWSA-N. The full InChI is InChI=1S/C28H26Cl2N2O3S/c1-3-31(4-2)21-14-13-20(25(16-21)35-18-19-9-6-5-7-10-19)15-26-27(33)32(28(34)36-26)17-22-23(29)11-8-12-24(22)30/h5-16H,3-4,17-18H2,1-2H3/b26-15+.

What are the key properties of (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 541.50 g/mol, XLogP of 7.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124666000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).