(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one

C23H19F3N6O3S — CID 6175443

About (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one

(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 6175443) has the molecular formula C23H19F3N6O3S and a molecular weight of 516.51 g/mol. Its IUPAC name is (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one
• PubChem CID: 6175443
• Molecular Formula: C23H19F3N6O3S
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.12
• IUPAC Name: (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one
• SMILES: C/C(=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C23H19F3N6O3S/c1-14(29-10-12-30(13-11-29)15-6-8-16(9-7-15)32(34)35)19-20(23(24,25)26)28-31(21(19)33)22-27-17-4-2-3-5-18(17)36-22/h2-9H,10-13H2,1H3/b19-14-
• InChIKey: WYCFEWFCBGCYAD-RGEXLXHISA-N
• XLogP: 4.57
• TPSA: 95.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', '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 (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one?

The IUPAC name of (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one (CID 6175443) is (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one.

What is the SMILES notation for (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one?

The canonical SMILES for (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one is C/C(=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one?

The InChIKey is WYCFEWFCBGCYAD-RGEXLXHISA-N. The full InChI is InChI=1S/C23H19F3N6O3S/c1-14(29-10-12-30(13-11-29)15-6-8-16(9-7-15)32(34)35)19-20(23(24,25)26)28-31(21(19)33)22-27-17-4-2-3-5-18(17)36-22/h2-9H,10-13H2,1H3/b19-14-.

What are the key properties of (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one?

(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 516.51 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 6175443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).