(5Z)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C26H24Cl2N4O2S — CID 137044574

About (5Z)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137044574) has the molecular formula C26H24Cl2N4O2S and a molecular weight of 527.48 g/mol. Its IUPAC name is (5Z)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137044574
• Molecular Formula: C26H24Cl2N4O2S
• Molecular Weight: 527.48 g/mol
• Exact Mass: 526.10
• IUPAC Name: (5Z)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C26H24Cl2N4O2S/c1-16-14-18(15-23-25(33)30-26(35-23)29-22-5-3-4-21(27)24(22)28)17(2)32(16)20-8-6-19(7-9-20)31-10-12-34-13-11-31/h3-9,14-15H,10-13H2,1-2H3,(H,29,30,33)/b23-15-
• InChIKey: CYCLAGGBRSOXMJ-HAHDFKILSA-N
• XLogP: 6.13
• TPSA: 58.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.48
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137044574) is (5Z)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1.

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

The InChIKey is CYCLAGGBRSOXMJ-HAHDFKILSA-N. The full InChI is InChI=1S/C26H24Cl2N4O2S/c1-16-14-18(15-23-25(33)30-26(35-23)29-22-5-3-4-21(27)24(22)28)17(2)32(16)20-8-6-19(7-9-20)31-10-12-34-13-11-31/h3-9,14-15H,10-13H2,1-2H3,(H,29,30,33)/b23-15-.

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

(5Z)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 527.48 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137044574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).