(5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

C27H22I2N2O5S — CID 126145089

About (5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126145089) has the molecular formula C27H22I2N2O5S and a molecular weight of 740.36 g/mol. Its IUPAC name is (5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126145089
• Molecular Formula: C27H22I2N2O5S
• Molecular Weight: 740.36 g/mol
• Exact Mass: 739.93
• IUPAC Name: (5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2cc(I)c(OCc3cccc4ccccc34)c(I)c2)C1=O)N1CCOCC1
• InChI: InChI=1S/C27H22I2N2O5S/c28-21-12-17(13-22(29)25(21)36-16-19-6-3-5-18-4-1-2-7-20(18)19)14-23-26(33)31(27(34)37-23)15-24(32)30-8-10-35-11-9-30/h1-7,12-14H,8-11,15-16H2/b23-14+
• InChIKey: IEDVTVLEFXERFQ-OEAKJJBVSA-N
• XLogP: 5.52
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.36
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (CID 126145089) is (5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cc(I)c(OCc3cccc4ccccc34)c(I)c2)C1=O)N1CCOCC1.

What is the InChIKey of (5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is IEDVTVLEFXERFQ-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H22I2N2O5S/c28-21-12-17(13-22(29)25(21)36-16-19-6-3-5-18-4-1-2-7-20(18)19)14-23-26(33)31(27(34)37-23)15-24(32)30-8-10-35-11-9-30/h1-7,12-14H,8-11,15-16H2/b23-14+.

What are the key properties of (5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 740.36 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126145089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).