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

C25H26ClN3O4S — CID 126170731

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

(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 126170731) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is (5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 126170731
• Molecular Formula: C25H26ClN3O4S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.13
• IUPAC Name: (5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-methyl-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(C)C1=O
• InChI: InChI=1S/C25H26ClN3O4S/c1-3-11-33-21-8-7-19(26)14-18(21)16-22-24(31)28(2)25(34-22)27-20-6-4-5-17(15-20)23(30)29-9-12-32-13-10-29/h4-8,14-16H,3,9-13H2,1-2H3/b22-16+,27-25-
• InChIKey: IQZZKGDRUFSREB-GUYNSBPLSA-N
• XLogP: 4.84
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	4.84
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-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (CID 126170731) is (5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-methyl-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-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-methyl-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(C)C1=O.

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

The InChIKey is IQZZKGDRUFSREB-GUYNSBPLSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-3-11-33-21-8-7-19(26)14-18(21)16-22-24(31)28(2)25(34-22)27-20-6-4-5-17(15-20)23(30)29-9-12-32-13-10-29/h4-8,14-16H,3,9-13H2,1-2H3/b22-16+,27-25-.

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

(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 500.02 g/mol, XLogP of 4.84, 6 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-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126170731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).