(5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one

C27H24N4O4S — CID 34879969

About (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one

(5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 34879969) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 34879969
• Molecular Formula: C27H24N4O4S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.15
• IUPAC Name: (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)S/C1=C/c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C27H24N4O4S/c32-26-25(18-21-8-4-5-9-24(21)35-19-20-6-2-1-3-7-20)36-27(28-26)30-16-14-29(15-17-30)22-10-12-23(13-11-22)31(33)34/h1-13,18H,14-17,19H2/b25-18+
• InChIKey: IMFOHEKMBCHBPU-XIEYBQDHSA-N
• XLogP: 4.97
• TPSA: 88.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 34879969) is (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)S/C1=C/c1ccccc1OCc1ccccc1.

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

The InChIKey is IMFOHEKMBCHBPU-XIEYBQDHSA-N. The full InChI is InChI=1S/C27H24N4O4S/c32-26-25(18-21-8-4-5-9-24(21)35-19-20-6-2-1-3-7-20)36-27(28-26)30-16-14-29(15-17-30)22-10-12-23(13-11-22)31(33)34/h1-13,18H,14-17,19H2/b25-18+.

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

(5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 500.58 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 34879969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).