(5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one

C27H37N3O2S — CID 126114379

About (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126114379) has the molecular formula C27H37N3O2S and a molecular weight of 467.68 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126114379
• Molecular Formula: C27H37N3O2S
• Molecular Weight: 467.68 g/mol
• Exact Mass: 467.26
• IUPAC Name: (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O
• InChI: InChI=1S/C27H37N3O2S/c1-20-18-24(29-14-16-32-17-15-29)13-12-21(20)19-25-26(31)30(23-10-6-3-7-11-23)27(33-25)28-22-8-4-2-5-9-22/h12-13,18-19,22-23H,2-11,14-17H2,1H3/b25-19-,28-27-
• InChIKey: RQEMLCGKXNQSJK-NKDOTSDESA-N
• XLogP: 5.77
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.68
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 126114379) is (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one is Cc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O.

What is the InChIKey of (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is RQEMLCGKXNQSJK-NKDOTSDESA-N. The full InChI is InChI=1S/C27H37N3O2S/c1-20-18-24(29-14-16-32-17-15-29)13-12-21(20)19-25-26(31)30(23-10-6-3-7-11-23)27(33-25)28-22-8-4-2-5-9-22/h12-13,18-19,22-23H,2-11,14-17H2,1H3/b25-19-,28-27-.

What are the key properties of (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 467.68 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-2-cyclohexylimino-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126114379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).