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

C26H22ClNO5S — CID 18837482

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

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 18837482) has the molecular formula C26H22ClNO5S and a molecular weight of 495.98 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 18837482
• Molecular Formula: C26H22ClNO5S
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.09
• IUPAC Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O
• InChI: InChI=1S/C26H22ClNO5S/c1-3-32-21-7-5-4-6-20(21)28-25(29)24(34-26(28)30)15-18-10-13-22(23(14-18)31-2)33-16-17-8-11-19(27)12-9-17/h4-15H,3,16H2,1-2H3/b24-15-
• InChIKey: YEBDXKKUBPPEHR-IWIPYMOSSA-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-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione (CID 18837482) is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione is CCOc1ccccc1N1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O.

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

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

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

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-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-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18837482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).