(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C23H18BrN3O5S — CID 137020903

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

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137020903) has the molecular formula C23H18BrN3O5S and a molecular weight of 528.38 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137020903
• Molecular Formula: C23H18BrN3O5S
• Molecular Weight: 528.38 g/mol
• Exact Mass: 527.02
• IUPAC Name: (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)o1
• InChI: InChI=1S/C23H18BrN3O5S/c1-12-8-14(9-13(2)21(12)24)25-23-26-22(28)20(33-23)11-16-5-7-19(32-16)17-10-15(27(29)30)4-6-18(17)31-3/h4-11H,1-3H3,(H,25,26,28)/b20-11-
• InChIKey: NTOSCYZVZDWWLL-JAIQZWGSSA-N
• XLogP: 6.13
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.38
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 137020903) is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)o1.

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

The InChIKey is NTOSCYZVZDWWLL-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H18BrN3O5S/c1-12-8-14(9-13(2)21(12)24)25-23-26-22(28)20(33-23)11-16-5-7-19(32-16)17-10-15(27(29)30)4-6-18(17)31-3/h4-11H,1-3H3,(H,25,26,28)/b20-11-.

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

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 528.38 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).