(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one

C28H27N3O6S — CID 6141405

About (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 6141405) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 6141405
• Molecular Formula: C28H27N3O6S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.16
• IUPAC Name: (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COCCCN1C(=O)/C(=C\c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])S/C1=N\c1ccccc1
• InChI: InChI=1S/C28H27N3O6S/c1-35-15-9-14-30-27(32)26(38-28(30)29-22-12-7-4-8-13-22)17-21-16-24(36-2)25(18-23(21)31(33)34)37-19-20-10-5-3-6-11-20/h3-8,10-13,16-18H,9,14-15,19H2,1-2H3/b26-17+,29-28-
• InChIKey: RFDQKEQTLFDDEN-GIEPNVOJSA-N
• XLogP: 5.82
• TPSA: 103.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 6141405) is (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one is COCCCN1C(=O)/C(=C\c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])S/C1=N\c1ccccc1.

What is the InChIKey of (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is RFDQKEQTLFDDEN-GIEPNVOJSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-35-15-9-14-30-27(32)26(38-28(30)29-22-12-7-4-8-13-22)17-21-16-24(36-2)25(18-23(21)31(33)34)37-19-20-10-5-3-6-11-20/h3-8,10-13,16-18H,9,14-15,19H2,1-2H3/b26-17+,29-28-.

What are the key properties of (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 533.61 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6141405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).