1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one

C31H33N3O5S — CID 23798927

About 1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one

1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one (PubChem CID 23798927) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is 1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
• PubChem CID: 23798927
• Molecular Formula: C31H33N3O5S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.21
• IUPAC Name: 1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
• SMILES: COc1cc(-c2cs/c(=N\c3ccc(Oc4ccccc4)cc3)n2CCCN2CCCC2=O)cc(OC)c1OC
• InChI: InChI=1S/C31H33N3O5S/c1-36-27-19-22(20-28(37-2)30(27)38-3)26-21-40-31(34(26)18-8-17-33-16-7-11-29(33)35)32-23-12-14-25(15-13-23)39-24-9-5-4-6-10-24/h4-6,9-10,12-15,19-21H,7-8,11,16-18H2,1-3H3/b32-31-
• InChIKey: HXRZXSVNWNFTRZ-MVJHLKBCSA-N
• XLogP: 6.28
• TPSA: 74.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one (CID 23798927) is 1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one is COc1cc(-c2cs/c(=N\c3ccc(Oc4ccccc4)cc3)n2CCCN2CCCC2=O)cc(OC)c1OC.

What is the InChIKey of 1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?

The InChIKey is HXRZXSVNWNFTRZ-MVJHLKBCSA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-36-27-19-22(20-28(37-2)30(27)38-3)26-21-40-31(34(26)18-8-17-33-16-7-11-29(33)35)32-23-12-14-25(15-13-23)39-24-9-5-4-6-10-24/h4-6,9-10,12-15,19-21H,7-8,11,16-18H2,1-3H3/b32-31-.

What are the key properties of 1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?

1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one has a molecular weight of 559.69 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(4-phenoxyphenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 23798927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).