N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide

C22H15ClFN3O2S — CID 2278904

About N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide

N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide (PubChem CID 2278904) has the molecular formula C22H15ClFN3O2S and a molecular weight of 439.90 g/mol. Its IUPAC name is N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide
• PubChem CID: 2278904
• Molecular Formula: C22H15ClFN3O2S
• Molecular Weight: 439.90 g/mol
• Exact Mass: 439.06
• IUPAC Name: N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide
• SMILES: Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(F)cc4)ccc3Cl)oc2c1
• InChI: InChI=1S/C22H15ClFN3O2S/c1-12-2-9-18-19(10-12)29-21(26-18)16-11-15(7-8-17(16)23)25-22(30)27-20(28)13-3-5-14(24)6-4-13/h2-11H,1H3,(H2,25,27,28,30)
• InChIKey: XNFHECKXUSXBSE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.90
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide?

The IUPAC name of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide (CID 2278904) is N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide.

What is the SMILES notation for N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide?

The canonical SMILES for N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide is Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(F)cc4)ccc3Cl)oc2c1.

What is the InChIKey of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide?

The InChIKey is XNFHECKXUSXBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O2S/c1-12-2-9-18-19(10-12)29-21(26-18)16-11-15(7-8-17(16)23)25-22(30)27-20(28)13-3-5-14(24)6-4-13/h2-11H,1H3,(H2,25,27,28,30).

What are the key properties of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide?

N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide has a molecular weight of 439.90 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 2278904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).