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

C22H12Cl2FN3O3S — CID 126057492

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

2,4-dichloro-N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 126057492) has the molecular formula C22H12Cl2FN3O3S and a molecular weight of 488.33 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 126057492
• Molecular Formula: C22H12Cl2FN3O3S
• Molecular Weight: 488.33 g/mol
• Exact Mass: 487.00
• IUPAC Name: 2,4-dichloro-N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
• SMILES: O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H12Cl2FN3O3S/c23-14-5-10-17(18(24)11-14)21(29)27-22-26-19(12-1-6-15(25)7-2-12)20(32-22)13-3-8-16(9-4-13)28(30)31/h1-11H,(H,26,27,29)
• InChIKey: IIZPGNVEHARWIR-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.33
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

The IUPAC name of 2,4-dichloro-N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 126057492) is 2,4-dichloro-N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1Cl.

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

The InChIKey is IIZPGNVEHARWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2FN3O3S/c23-14-5-10-17(18(24)11-14)21(29)27-22-26-19(12-1-6-15(25)7-2-12)20(32-22)13-3-8-16(9-4-13)28(30)31/h1-11H,(H,26,27,29).

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

2,4-dichloro-N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 488.33 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 126057492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).