(5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one

C20H20BrN3O2S — CID 137173869

About (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137173869) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137173869
• Molecular Formula: C20H20BrN3O2S
• Molecular Weight: 446.37 g/mol
• Exact Mass: 445.05
• IUPAC Name: (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(N4CCCC4)o3)S2)c1
• InChI: InChI=1S/C20H20BrN3O2S/c1-12-7-13(2)9-14(8-12)22-20-23-18(25)17(27-20)11-15-10-16(21)19(26-15)24-5-3-4-6-24/h7-11H,3-6H2,1-2H3,(H,22,23,25)/b17-11-
• InChIKey: KAJQHROXTHIYJK-BOPFTXTBSA-N
• XLogP: 5.15
• TPSA: 57.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.37
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 137173869) is (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(N4CCCC4)o3)S2)c1.

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

The InChIKey is KAJQHROXTHIYJK-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-12-7-13(2)9-14(8-12)22-20-23-18(25)17(27-20)11-15-10-16(21)19(26-15)24-5-3-4-6-24/h7-11H,3-6H2,1-2H3,(H,22,23,25)/b17-11-.

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

(5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 446.37 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-bromo-5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137173869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).