(5Z)-5-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione

C25H20N4O6S — CID 171934311

About (5Z)-5-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 171934311) has the molecular formula C25H20N4O6S and a molecular weight of 504.52 g/mol. Its IUPAC name is (5Z)-5-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 171934311
• Molecular Formula: C25H20N4O6S
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.11
• IUPAC Name: (5Z)-5-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(-c2cc(CN3C(=O)S/C(=C\c4cnc5ccccc5n4)C3=O)on2)cc(OC)c1OC
• InChI: InChI=1S/C25H20N4O6S/c1-32-20-8-14(9-21(33-2)23(20)34-3)19-11-16(35-28-19)13-29-24(30)22(36-25(29)31)10-15-12-26-17-6-4-5-7-18(17)27-15/h4-12H,13H2,1-3H3/b22-10-
• InChIKey: RJGIRQDLJQYZOY-YVNNLAQVSA-N
• XLogP: 4.55
• TPSA: 116.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 171934311) is (5Z)-5-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione is COc1cc(-c2cc(CN3C(=O)S/C(=C\c4cnc5ccccc5n4)C3=O)on2)cc(OC)c1OC.

What is the InChIKey of (5Z)-5-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is RJGIRQDLJQYZOY-YVNNLAQVSA-N. The full InChI is InChI=1S/C25H20N4O6S/c1-32-20-8-14(9-21(33-2)23(20)34-3)19-11-16(35-28-19)13-29-24(30)22(36-25(29)31)10-15-12-26-17-6-4-5-7-18(17)27-15/h4-12H,13H2,1-3H3/b22-10-.

What are the key properties of (5Z)-5-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 504.52 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(quinoxalin-2-ylmethylidene)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 171934311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).