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

C29H21IN2O6S — CID 21376872

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

(5E)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21376872) has the molecular formula C29H21IN2O6S and a molecular weight of 652.47 g/mol. Its IUPAC name is (5E)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 21376872
• Molecular Formula: C29H21IN2O6S
• Molecular Weight: 652.47 g/mol
• Exact Mass: 652.02
• IUPAC Name: (5E)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H21IN2O6S/c1-37-25-14-19(13-24(30)27(25)38-17-18-9-11-22(12-10-18)32(35)36)15-26-28(33)31(29(34)39-26)16-21-7-4-6-20-5-2-3-8-23(20)21/h2-15H,16-17H2,1H3/b26-15+
• InChIKey: POTVKAAYCCVEBU-CVKSISIWSA-N
• XLogP: 7.18
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.47
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21376872) is (5E)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is POTVKAAYCCVEBU-CVKSISIWSA-N. The full InChI is InChI=1S/C29H21IN2O6S/c1-37-25-14-19(13-24(30)27(25)38-17-18-9-11-22(12-10-18)32(35)36)15-26-28(33)31(29(34)39-26)16-21-7-4-6-20-5-2-3-8-23(20)21/h2-15H,16-17H2,1H3/b26-15+.

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

(5E)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 652.47 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21376872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).