(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one

C28H33N3O5S — CID 126175384

About (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one

(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 126175384) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 126175384
• Molecular Formula: C28H33N3O5S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.21
• IUPAC Name: (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1OC
• InChI: InChI=1S/C28H33N3O5S/c1-4-6-14-36-23-11-10-20(17-24(23)34-3)18-25-27(33)31(5-2)28(37-25)29-22-9-7-8-21(19-22)26(32)30-12-15-35-16-13-30/h7-11,17-19H,4-6,12-16H2,1-3H3/b25-18+,29-28-
• InChIKey: ORQCYQXFAVIWLT-VXQSOKKJSA-N
• XLogP: 4.97
• TPSA: 80.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (CID 126175384) is (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1OC.

What is the InChIKey of (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The InChIKey is ORQCYQXFAVIWLT-VXQSOKKJSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-4-6-14-36-23-11-10-20(17-24(23)34-3)18-25-27(33)31(5-2)28(37-25)29-22-9-7-8-21(19-22)26(32)30-12-15-35-16-13-30/h7-11,17-19H,4-6,12-16H2,1-3H3/b25-18+,29-28-.

What are the key properties of (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 523.66 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126175384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).