(5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C29H22INO3S — CID 21376773

About (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21376773) has the molecular formula C29H22INO3S and a molecular weight of 591.47 g/mol. Its IUPAC name is (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 21376773
• Molecular Formula: C29H22INO3S
• Molecular Weight: 591.47 g/mol
• Exact Mass: 591.04
• IUPAC Name: (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)cc2I)c1
• InChI: InChI=1S/C29H22INO3S/c1-19-6-4-7-21(14-19)18-34-26-13-12-20(15-25(26)30)16-27-28(32)31(29(33)35-27)17-23-10-5-9-22-8-2-3-11-24(22)23/h2-16H,17-18H2,1H3/b27-16+
• InChIKey: XDDBFAFFYLONKT-JVWAILMASA-N
• XLogP: 7.57
• 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	591.47
LogP ≤ 5	7.57
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-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21376773) is (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is Cc1cccc(COc2ccc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)cc2I)c1.

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

The InChIKey is XDDBFAFFYLONKT-JVWAILMASA-N. The full InChI is InChI=1S/C29H22INO3S/c1-19-6-4-7-21(14-19)18-34-26-13-12-20(15-25(26)30)16-27-28(32)31(29(33)35-27)17-23-10-5-9-22-8-2-3-11-24(22)23/h2-16H,17-18H2,1H3/b27-16+.

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

(5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 591.47 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21376773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).