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

C23H13BrF5N3O3S — CID 4269409

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

5-bromo-2-methoxy-3-methyl-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 4269409) has the molecular formula C23H13BrF5N3O3S and a molecular weight of 586.34 g/mol. Its IUPAC name is 5-bromo-2-methoxy-3-methyl-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-methoxy-3-methyl-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• PubChem CID: 4269409
• Molecular Formula: C23H13BrF5N3O3S
• Molecular Weight: 586.34 g/mol
• Exact Mass: 584.98
• IUPAC Name: 5-bromo-2-methoxy-3-methyl-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• SMILES: COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1
• InChI: InChI=1S/C23H13BrF5N3O3S/c1-8-5-9(24)6-11(20(8)34-2)21(33)32-23(36)30-10-3-4-13-12(7-10)31-22(35-13)14-15(25)17(27)19(29)18(28)16(14)26/h3-7H,1-2H3,(H2,30,32,33,36)
• InChIKey: PYZMCEPNIQRLHM-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.34
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 5-bromo-2-methoxy-3-methyl-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The IUPAC name of 5-bromo-2-methoxy-3-methyl-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 4269409) is 5-bromo-2-methoxy-3-methyl-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

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

The canonical SMILES for 5-bromo-2-methoxy-3-methyl-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1.

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

The InChIKey is PYZMCEPNIQRLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrF5N3O3S/c1-8-5-9(24)6-11(20(8)34-2)21(33)32-23(36)30-10-3-4-13-12(7-10)31-22(35-13)14-15(25)17(27)19(29)18(28)16(14)26/h3-7H,1-2H3,(H2,30,32,33,36).

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

5-bromo-2-methoxy-3-methyl-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 586.34 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-methoxy-3-methyl-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 4269409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).