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

C18H13Cl2NO3S — CID 1498804

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

(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1498804) has the molecular formula C18H13Cl2NO3S and a molecular weight of 394.28 g/mol. Its IUPAC name is (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 1498804
• Molecular Formula: C18H13Cl2NO3S
• Molecular Weight: 394.28 g/mol
• Exact Mass: 393.00
• IUPAC Name: (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1
• InChI: InChI=1S/C18H13Cl2NO3S/c1-24-12-7-5-11(6-8-12)9-16-17(22)21(18(23)25-16)10-13-14(19)3-2-4-15(13)20/h2-9H,10H2,1H3/b16-9+
• InChIKey: ZXVLQCOCCBZUMR-CXUHLZMHSA-N
• XLogP: 5.24
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.28
LogP ≤ 5	5.24
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)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1498804) is (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1.

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

The InChIKey is ZXVLQCOCCBZUMR-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H13Cl2NO3S/c1-24-12-7-5-11(6-8-12)9-16-17(22)21(18(23)25-16)10-13-14(19)3-2-4-15(13)20/h2-9H,10H2,1H3/b16-9+.

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

(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 394.28 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1498804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).