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

C20H12BrN3O4S — CID 136782318

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

(5Z)-2-(4-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 136782318) has the molecular formula C20H12BrN3O4S and a molecular weight of 470.30 g/mol. Its IUPAC name is (5Z)-2-(4-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136782318
• Molecular Formula: C20H12BrN3O4S
• Molecular Weight: 470.30 g/mol
• Exact Mass: 468.97
• IUPAC Name: (5Z)-2-(4-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C20H12BrN3O4S/c21-13-4-6-14(7-5-13)22-20-23-19(25)18(29-20)11-16-8-9-17(28-16)12-2-1-3-15(10-12)24(26)27/h1-11H,(H,22,23,25)/b18-11-
• InChIKey: POJSFQFEKAFGBO-WQRHYEAKSA-N
• XLogP: 5.51
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.30
LogP ≤ 5	5.51
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'}, {'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-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 136782318) is (5Z)-2-(4-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

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

The InChIKey is POJSFQFEKAFGBO-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H12BrN3O4S/c21-13-4-6-14(7-5-13)22-20-23-19(25)18(29-20)11-16-8-9-17(28-16)12-2-1-3-15(10-12)24(26)27/h1-11H,(H,22,23,25)/b18-11-.

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

(5Z)-2-(4-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 470.30 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136782318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).