(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione

C26H22ClNO5S — CID 18837290

About (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 18837290) has the molecular formula C26H22ClNO5S and a molecular weight of 495.98 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 18837290
• Molecular Formula: C26H22ClNO5S
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.09
• IUPAC Name: (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2\SC(=O)N(c3cccc(OC)c3)C2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C26H22ClNO5S/c1-3-32-23-13-17(11-12-22(23)33-16-18-7-4-5-10-21(18)27)14-24-25(29)28(26(30)34-24)19-8-6-9-20(15-19)31-2/h4-15H,3,16H2,1-2H3/b24-14-
• InChIKey: LMHBOKSROLYCNE-OYKKKHCWSA-N
• XLogP: 6.57
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.98
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione (CID 18837290) is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(c3cccc(OC)c3)C2=O)ccc1OCc1ccccc1Cl.

What is the InChIKey of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is LMHBOKSROLYCNE-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H22ClNO5S/c1-3-32-23-13-17(11-12-22(23)33-16-18-7-4-5-10-21(18)27)14-24-25(29)28(26(30)34-24)19-8-6-9-20(15-19)31-2/h4-15H,3,16H2,1-2H3/b24-14-.

What are the key properties of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 495.98 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18837290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).