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

C26H28ClN3O4S — CID 126165191

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

(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 126165191) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is (5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 126165191
• Molecular Formula: C26H28ClN3O4S
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.15
• IUPAC Name: (5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: CCCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(CC)C1=O
• InChI: InChI=1S/C26H28ClN3O4S/c1-3-12-34-22-9-8-20(27)15-19(22)17-23-25(32)30(4-2)26(35-23)28-21-7-5-6-18(16-21)24(31)29-10-13-33-14-11-29/h5-9,15-17H,3-4,10-14H2,1-2H3/b23-17+,28-26-
• InChIKey: YLUONOQSEPSPLI-AQBZCYANSA-N
• XLogP: 5.23
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	5.23
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)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (CID 126165191) is (5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is CCCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(CC)C1=O.

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

The InChIKey is YLUONOQSEPSPLI-AQBZCYANSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-3-12-34-22-9-8-20(27)15-19(22)17-23-25(32)30(4-2)26(35-23)28-21-7-5-6-18(16-21)24(31)29-10-13-33-14-11-29/h5-9,15-17H,3-4,10-14H2,1-2H3/b23-17+,28-26-.

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

(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 514.05 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126165191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).