(5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

C21H17N3O2S2 — CID 137035869

About (5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137035869) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137035869
• Molecular Formula: C21H17N3O2S2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.08
• IUPAC Name: (5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4ccccn4)o3)S2)c1
• InChI: InChI=1S/C21H17N3O2S2/c1-13-9-14(2)11-15(10-13)23-21-24-20(25)17(27-21)12-16-6-7-19(26-16)28-18-5-3-4-8-22-18/h3-12H,1-2H3,(H,23,24,25)/b17-12-
• InChIKey: GGRKCZGPDIGQMX-ATVHPVEESA-N
• XLogP: 5.33
• TPSA: 67.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 137035869) is (5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4ccccn4)o3)S2)c1.

What is the InChIKey of (5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is GGRKCZGPDIGQMX-ATVHPVEESA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-13-9-14(2)11-15(10-13)23-21-24-20(25)17(27-21)12-16-6-7-19(26-16)28-18-5-3-4-8-22-18/h3-12H,1-2H3,(H,23,24,25)/b17-12-.

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

(5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 407.52 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137035869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).