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

C27H23IN2O5S — CID 126145947

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

(5E)-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126145947) has the molecular formula C27H23IN2O5S and a molecular weight of 614.46 g/mol. Its IUPAC name is (5E)-5-[[3-iodo-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-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126145947
• Molecular Formula: C27H23IN2O5S
• Molecular Weight: 614.46 g/mol
• Exact Mass: 614.04
• IUPAC Name: (5E)-5-[[3-iodo-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/c2ccc(OCc3cccc4ccccc34)c(I)c2)C1=O)N1CCOCC1
• InChI: InChI=1S/C27H23IN2O5S/c28-22-14-18(8-9-23(22)35-17-20-6-3-5-19-4-1-2-7-21(19)20)15-24-26(32)30(27(33)36-24)16-25(31)29-10-12-34-13-11-29/h1-9,14-15H,10-13,16-17H2/b24-15+
• InChIKey: CNTMVZVMSBBBPM-BUVRLJJBSA-N
• XLogP: 4.92
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.46
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(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-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (CID 126145947) is (5E)-5-[[3-iodo-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-iodo-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-iodo-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/c2ccc(OCc3cccc4ccccc34)c(I)c2)C1=O)N1CCOCC1.

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

The InChIKey is CNTMVZVMSBBBPM-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H23IN2O5S/c28-22-14-18(8-9-23(22)35-17-20-6-3-5-19-4-1-2-7-21(19)20)15-24-26(32)30(27(33)36-24)16-25(31)29-10-12-34-13-11-29/h1-9,14-15H,10-13,16-17H2/b24-15+.

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

(5E)-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 614.46 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126145947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).