5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C31H26N4O7S — CID 91574504

About 5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 91574504) has the molecular formula C31H26N4O7S and a molecular weight of 598.64 g/mol. Its IUPAC name is 5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 91574504
• Molecular Formula: C31H26N4O7S
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.15
• IUPAC Name: 5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(COc2nn(-c3ccccc3)cc2C=C2SC(=O)N(C)C2=O)ccc1OCc1nc(-c2ccco2)oc1C
• InChI: InChI=1S/C31H26N4O7S/c1-19-23(32-29(42-19)25-10-7-13-39-25)18-40-24-12-11-20(14-26(24)38-3)17-41-28-21(15-27-30(36)34(2)31(37)43-27)16-35(33-28)22-8-5-4-6-9-22/h4-16H,17-18H2,1-3H3
• InChIKey: UGSBZXUMHUJGFG-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 122.06 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 91574504) is 5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is COc1cc(COc2nn(-c3ccccc3)cc2C=C2SC(=O)N(C)C2=O)ccc1OCc1nc(-c2ccco2)oc1C.

What is the InChIKey of 5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?

The InChIKey is UGSBZXUMHUJGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O7S/c1-19-23(32-29(42-19)25-10-7-13-39-25)18-40-24-12-11-20(14-26(24)38-3)17-41-28-21(15-27-30(36)34(2)31(37)43-27)16-35(33-28)22-8-5-4-6-9-22/h4-16H,17-18H2,1-3H3.

What are the key properties of 5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?

5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 598.64 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 91574504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).