2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one

C25H21ClN4O4S — CID 3780920

About 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one

2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 3780920) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 3780920
• Molecular Formula: C25H21ClN4O4S
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.10
• IUPAC Name: 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1ccc(N2CCN(C3=NC(=O)C(=Cc4ccc(-c5cccc([N+](=O)[O-])c5)o4)S3)CC2)cc1Cl
• InChI: InChI=1S/C25H21ClN4O4S/c1-16-5-6-18(14-21(16)26)28-9-11-29(12-10-28)25-27-24(31)23(35-25)15-20-7-8-22(34-20)17-3-2-4-19(13-17)30(32)33/h2-8,13-15H,9-12H2,1H3
• InChIKey: DYGQSAPXDLGURC-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 92.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', '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 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one (CID 3780920) is 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one is Cc1ccc(N2CCN(C3=NC(=O)C(=Cc4ccc(-c5cccc([N+](=O)[O-])c5)o4)S3)CC2)cc1Cl.

What is the InChIKey of 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?

The InChIKey is DYGQSAPXDLGURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-16-5-6-18(14-21(16)26)28-9-11-29(12-10-28)25-27-24(31)23(35-25)15-20-7-8-22(34-20)17-3-2-4-19(13-17)30(32)33/h2-8,13-15H,9-12H2,1H3.

What are the key properties of 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?

2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 508.99 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3780920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).