3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

C21H9F6N3O2S — CID 2280563

About 3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 2280563) has the molecular formula C21H9F6N3O2S and a molecular weight of 481.38 g/mol. Its IUPAC name is 3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• PubChem CID: 2280563
• Molecular Formula: C21H9F6N3O2S
• Molecular Weight: 481.38 g/mol
• Exact Mass: 481.03
• IUPAC Name: 3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1cccc(F)c1
• InChI: InChI=1S/C21H9F6N3O2S/c22-9-3-1-2-8(6-9)19(31)30-21(33)28-10-4-5-12-11(7-10)29-20(32-12)13-14(23)16(25)18(27)17(26)15(13)24/h1-7H,(H2,28,30,31,33)
• InChIKey: OLQNSLUUVJYUQR-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.38
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The IUPAC name of 3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 2280563) is 3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

What is the SMILES notation for 3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The canonical SMILES for 3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1cccc(F)c1.

What is the InChIKey of 3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The InChIKey is OLQNSLUUVJYUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F6N3O2S/c22-9-3-1-2-8(6-9)19(31)30-21(33)28-10-4-5-12-11(7-10)29-20(32-12)13-14(23)16(25)18(27)17(26)15(13)24/h1-7H,(H2,28,30,31,33).

What are the key properties of 3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 481.38 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 2280563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).