(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C28H19ClINO3S — CID 21376764

About (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21376764) has the molecular formula C28H19ClINO3S and a molecular weight of 611.89 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 21376764
• Molecular Formula: C28H19ClINO3S
• Molecular Weight: 611.89 g/mol
• Exact Mass: 610.98
• IUPAC Name: (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C(=O)N1Cc1cccc2ccccc12
• InChI: InChI=1S/C28H19ClINO3S/c29-22-11-8-18(9-12-22)17-34-25-13-10-19(14-24(25)30)15-26-27(32)31(28(33)35-26)16-21-6-3-5-20-4-1-2-7-23(20)21/h1-15H,16-17H2/b26-15+
• InChIKey: NUVBXOKEZPZNOL-CVKSISIWSA-N
• XLogP: 7.91
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.89
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21376764) is (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C(=O)N1Cc1cccc2ccccc12.

What is the InChIKey of (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is NUVBXOKEZPZNOL-CVKSISIWSA-N. The full InChI is InChI=1S/C28H19ClINO3S/c29-22-11-8-18(9-12-22)17-34-25-13-10-19(14-24(25)30)15-26-27(32)31(28(33)35-26)16-21-6-3-5-20-4-1-2-7-23(20)21/h1-15H,16-17H2/b26-15+.

What are the key properties of (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 611.89 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21376764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).