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

C31H31N3O4S — CID 126163346

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

(5E)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 126163346) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 126163346
• Molecular Formula: C31H31N3O4S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.20
• IUPAC Name: (5E)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N/c1cccc(C(=O)N2CCOCC2)c1
• InChI: InChI=1S/C31H31N3O4S/c1-3-34-30(36)28(19-23-10-12-27(13-11-23)38-21-24-7-4-6-22(2)18-24)39-31(34)32-26-9-5-8-25(20-26)29(35)33-14-16-37-17-15-33/h4-13,18-20H,3,14-17,21H2,1-2H3/b28-19+,32-31+
• InChIKey: PUJCHEQYDKYHSL-OVENYABFSA-N
• XLogP: 5.67
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (CID 126163346) is (5E)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N/c1cccc(C(=O)N2CCOCC2)c1.

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

The InChIKey is PUJCHEQYDKYHSL-OVENYABFSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-3-34-30(36)28(19-23-10-12-27(13-11-23)38-21-24-7-4-6-22(2)18-24)39-31(34)32-26-9-5-8-25(20-26)29(35)33-14-16-37-17-15-33/h4-13,18-20H,3,14-17,21H2,1-2H3/b28-19+,32-31+.

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

(5E)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 541.67 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126163346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).