(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione

C27H27F3N4O4S — CID 58530444

About (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 58530444) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 58530444
• Molecular Formula: C27H27F3N4O4S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.17
• IUPAC Name: (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(Cn2nc(C)c3cc(/C=C4\SC(=O)N(CCN5CCOCC5)C4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H27F3N4O4S/c1-17-21-13-18(14-24-25(35)33(26(36)39-24)8-7-32-9-11-38-12-10-32)3-6-23(21)34(31-17)16-19-4-5-20(37-2)15-22(19)27(28,29)30/h3-6,13-15H,7-12,16H2,1-2H3/b24-14-
• InChIKey: VORKZILAFMTHPJ-OYKKKHCWSA-N
• XLogP: 4.79
• TPSA: 76.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione (CID 58530444) is (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione is COc1ccc(Cn2nc(C)c3cc(/C=C4\SC(=O)N(CCN5CCOCC5)C4=O)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is VORKZILAFMTHPJ-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c1-17-21-13-18(14-24-25(35)33(26(36)39-24)8-7-32-9-11-38-12-10-32)3-6-23(21)34(31-17)16-19-4-5-20(37-2)15-22(19)27(28,29)30/h3-6,13-15H,7-12,16H2,1-2H3/b24-14-.

What are the key properties of (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 560.60 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).