5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C30H23IN2O6S — CID 4206075

About 5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4206075) has the molecular formula C30H23IN2O6S and a molecular weight of 666.49 g/mol. Its IUPAC name is 5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4206075
• Molecular Formula: C30H23IN2O6S
• Molecular Weight: 666.49 g/mol
• Exact Mass: 666.03
• IUPAC Name: 5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(C=C2SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H23IN2O6S/c1-2-38-26-15-19(14-24(31)28(26)39-18-22-11-7-10-20-8-3-5-12-23(20)22)16-27-29(34)32(30(35)40-27)17-21-9-4-6-13-25(21)33(36)37/h3-16H,2,17-18H2,1H3
• InChIKey: LXCZEMZILGJQFC-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.49
LogP ≤ 5	7.57
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 5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 4206075) is 5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(C=C2SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(I)c1OCc1cccc2ccccc12.

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

The InChIKey is LXCZEMZILGJQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23IN2O6S/c1-2-38-26-15-19(14-24(31)28(26)39-18-22-11-7-10-20-8-3-5-12-23(20)22)16-27-29(34)32(30(35)40-27)17-21-9-4-6-13-25(21)33(36)37/h3-16H,2,17-18H2,1H3.

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

5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 666.49 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4206075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).