(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one

C27H31N3O4S — CID 6552858

About (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 6552858) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 6552858
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1cc(N2CCCC2)c(OC)cc1/C=C1/S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O
• InChI: InChI=1S/C27H31N3O4S/c1-32-23-17-22(29-12-6-7-13-29)24(33-2)15-19(23)16-25-26(31)30(18-21-11-8-14-34-21)27(35-25)28-20-9-4-3-5-10-20/h3-5,9-10,15-17,21H,6-8,11-14,18H2,1-2H3/b25-16+,28-27-/t21-/m0/s1
• InChIKey: IRSNMXQBKBYWLF-NBACZYTGSA-N
• XLogP: 5.09
• TPSA: 63.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one (CID 6552858) is (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one is COc1cc(N2CCCC2)c(OC)cc1/C=C1/S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O.

What is the InChIKey of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is IRSNMXQBKBYWLF-NBACZYTGSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-32-23-17-22(29-12-6-7-13-29)24(33-2)15-19(23)16-25-26(31)30(18-21-11-8-14-34-21)27(35-25)28-20-9-4-3-5-10-20/h3-5,9-10,15-17,21H,6-8,11-14,18H2,1-2H3/b25-16+,28-27-/t21-/m0/s1.

What are the key properties of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 493.63 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6552858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).