5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

C21H10BrCl2F2N3O2S — CID 21232945

About 5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 21232945) has the molecular formula C21H10BrCl2F2N3O2S and a molecular weight of 557.20 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• PubChem CID: 21232945
• Molecular Formula: C21H10BrCl2F2N3O2S
• Molecular Weight: 557.20 g/mol
• Exact Mass: 554.90
• IUPAC Name: 5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cc(Br)ccc1Cl
• InChI: InChI=1S/C21H10BrCl2F2N3O2S/c22-9-1-3-13(23)11(5-9)19(30)29-21(32)27-10-2-4-18-17(6-10)28-20(31-18)12-7-15(25)16(26)8-14(12)24/h1-8H,(H2,27,29,30,32)
• InChIKey: MXIBCRJPTVUCCG-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.20
LogP ≤ 5	6.97
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 21232945) is 5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

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

The canonical SMILES for 5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cc(Br)ccc1Cl.

What is the InChIKey of 5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The InChIKey is MXIBCRJPTVUCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BrCl2F2N3O2S/c22-9-1-3-13(23)11(5-9)19(30)29-21(32)27-10-2-4-18-17(6-10)28-20(31-18)12-7-15(25)16(26)8-14(12)24/h1-8H,(H2,27,29,30,32).

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

5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 557.20 g/mol, XLogP of 6.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 21232945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).