4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide

C23H15F2N5O3S — CID 3786078

About 4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide

4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide (PubChem CID 3786078) has the molecular formula C23H15F2N5O3S and a molecular weight of 479.47 g/mol. Its IUPAC name is 4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide
• PubChem CID: 3786078
• Molecular Formula: C23H15F2N5O3S
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.09
• IUPAC Name: 4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide
• SMILES: O=C(Nc1sc(NN=Cc2cccc([N+](=O)[O-])c2)nc1-c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C23H15F2N5O3S/c24-17-8-4-15(5-9-17)20-22(28-21(31)16-6-10-18(25)11-7-16)34-23(27-20)29-26-13-14-2-1-3-19(12-14)30(32)33/h1-13H,(H,27,29)(H,28,31)
• InChIKey: KRPGFJCKMJCXTK-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 109.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide?

The IUPAC name of 4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide (CID 3786078) is 4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide is O=C(Nc1sc(NN=Cc2cccc([N+](=O)[O-])c2)nc1-c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide?

The InChIKey is KRPGFJCKMJCXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N5O3S/c24-17-8-4-15(5-9-17)20-22(28-21(31)16-6-10-18(25)11-7-16)34-23(27-20)29-26-13-14-2-1-3-19(12-14)30(32)33/h1-13H,(H,27,29)(H,28,31).

What are the key properties of 4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide?

4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide has a molecular weight of 479.47 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide is sourced from PubChem (CID 3786078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).