(5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one

C22H17Cl2N3OS — CID 137080124

About (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137080124) has the molecular formula C22H17Cl2N3OS and a molecular weight of 442.37 g/mol. Its IUPAC name is (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137080124
• Molecular Formula: C22H17Cl2N3OS
• Molecular Weight: 442.37 g/mol
• Exact Mass: 441.05
• IUPAC Name: (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(-n2cccc2/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1C
• InChI: InChI=1S/C22H17Cl2N3OS/c1-13-8-9-16(11-14(13)2)27-10-4-5-15(27)12-19-21(28)26-22(29-19)25-18-7-3-6-17(23)20(18)24/h3-12H,1-2H3,(H,25,26,28)/b19-12+
• InChIKey: JPGAWUOIEQFDTN-XDHOZWIPSA-N
• XLogP: 6.29
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.37
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', '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 (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 137080124) is (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(-n2cccc2/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1C.

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

The InChIKey is JPGAWUOIEQFDTN-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H17Cl2N3OS/c1-13-8-9-16(11-14(13)2)27-10-4-5-15(27)12-19-21(28)26-22(29-19)25-18-7-3-6-17(23)20(18)24/h3-12H,1-2H3,(H,25,26,28)/b19-12+.

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

(5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 442.37 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137080124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).