(5Z)-3-ethyl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one

C27H28N4O2S — CID 50856256

About (5Z)-3-ethyl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 50856256) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-ethyl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 50856256
• Molecular Formula: C27H28N4O2S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.19
• IUPAC Name: (5Z)-3-ethyl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2ccc(C)n2-c2ccccc2)S/C1=N\c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C27H28N4O2S/c1-3-30-26(32)25(19-24-12-9-20(2)31(24)23-7-5-4-6-8-23)34-27(30)28-21-10-13-22(14-11-21)29-15-17-33-18-16-29/h4-14,19H,3,15-18H2,1-2H3/b25-19-,28-27-
• InChIKey: LUACLLMAKPRTIH-NKDOTSDESA-N
• XLogP: 5.25
• TPSA: 50.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-ethyl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-ethyl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (CID 50856256) is (5Z)-3-ethyl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-ethyl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(C)n2-c2ccccc2)S/C1=N\c1ccc(N2CCOCC2)cc1.

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

The InChIKey is LUACLLMAKPRTIH-NKDOTSDESA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-3-30-26(32)25(19-24-12-9-20(2)31(24)23-7-5-4-6-8-23)34-27(30)28-21-10-13-22(14-11-21)29-15-17-33-18-16-29/h4-14,19H,3,15-18H2,1-2H3/b25-19-,28-27-.

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

(5Z)-3-ethyl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 472.61 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-ethyl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50856256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).