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

C28H26N4O4S — CID 3758936

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

2-[4-(4-methylphenyl)piperazin-1-yl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 3758936) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)piperazin-1-yl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-[4-(4-methylphenyl)piperazin-1-yl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 3758936
• Molecular Formula: C28H26N4O4S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.17
• IUPAC Name: 2-[4-(4-methylphenyl)piperazin-1-yl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1ccc(N2CCN(C3=NC(=O)C(=Cc4ccccc4OCc4ccc([N+](=O)[O-])cc4)S3)CC2)cc1
• InChI: InChI=1S/C28H26N4O4S/c1-20-6-10-23(11-7-20)30-14-16-31(17-15-30)28-29-27(33)26(37-28)18-22-4-2-3-5-25(22)36-19-21-8-12-24(13-9-21)32(34)35/h2-13,18H,14-17,19H2,1H3
• InChIKey: RCHBWCXKMAZYCD-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 88.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(4-methylphenyl)piperazin-1-yl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-[4-(4-methylphenyl)piperazin-1-yl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 3758936) is 2-[4-(4-methylphenyl)piperazin-1-yl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for 2-[4-(4-methylphenyl)piperazin-1-yl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is Cc1ccc(N2CCN(C3=NC(=O)C(=Cc4ccccc4OCc4ccc([N+](=O)[O-])cc4)S3)CC2)cc1.

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

The InChIKey is RCHBWCXKMAZYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-20-6-10-23(11-7-20)30-14-16-31(17-15-30)28-29-27(33)26(37-28)18-22-4-2-3-5-25(22)36-19-21-8-12-24(13-9-21)32(34)35/h2-13,18H,14-17,19H2,1H3.

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

2-[4-(4-methylphenyl)piperazin-1-yl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 514.61 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylphenyl)piperazin-1-yl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3758936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).