5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide

C25H15F2N3O3S — CID 5104424

About 5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide

5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide (PubChem CID 5104424) has the molecular formula C25H15F2N3O3S and a molecular weight of 475.48 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 5104424
• Molecular Formula: C25H15F2N3O3S
• Molecular Weight: 475.48 g/mol
• Exact Mass: 475.08
• IUPAC Name: 5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc(-c2ccccc2F)o1
• InChI: InChI=1S/C25H15F2N3O3S/c26-17-7-3-1-5-15(17)20-11-12-22(32-20)23(31)30-25(34)28-14-9-10-21-19(13-14)29-24(33-21)16-6-2-4-8-18(16)27/h1-13H,(H2,28,30,31,34)
• InChIKey: LATPTXJAYJNMFM-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 80.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.48
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide (CID 5104424) is 5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide.

What is the SMILES notation for 5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?

The canonical SMILES for 5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc(-c2ccccc2F)o1.

What is the InChIKey of 5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?

The InChIKey is LATPTXJAYJNMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F2N3O3S/c26-17-7-3-1-5-15(17)20-11-12-22(32-20)23(31)30-25(34)28-14-9-10-21-19(13-14)29-24(33-21)16-6-2-4-8-18(16)27/h1-13H,(H2,28,30,31,34).

What are the key properties of 5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?

5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide has a molecular weight of 475.48 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 5104424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).