(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C29H29NO4S — CID 126028237

About (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126028237) has the molecular formula C29H29NO4S and a molecular weight of 487.62 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126028237
• Molecular Formula: C29H29NO4S
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.18
• IUPAC Name: (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H29NO4S/c1-5-10-22-15-20(17-26-28(31)30(19(3)4)29(32)35-26)16-25(33-6-2)27(22)34-18-23-13-9-12-21-11-7-8-14-24(21)23/h5,7-9,11-17,19H,1,6,10,18H2,2-4H3/b26-17+
• InChIKey: SAJXSULEUHYSAH-YZSQISJMSA-N
• XLogP: 6.99
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126028237) is (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1cccc2ccccc12.

What is the InChIKey of (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The InChIKey is SAJXSULEUHYSAH-YZSQISJMSA-N. The full InChI is InChI=1S/C29H29NO4S/c1-5-10-22-15-20(17-26-28(31)30(19(3)4)29(32)35-26)16-25(33-6-2)27(22)34-18-23-13-9-12-21-11-7-8-14-24(21)23/h5,7-9,11-17,19H,1,6,10,18H2,2-4H3/b26-17+.

What are the key properties of (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 487.62 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126028237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).