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

C24H19BrClN3O2S — CID 17127669

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

5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 17127669) has the molecular formula C24H19BrClN3O2S and a molecular weight of 528.86 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• PubChem CID: 17127669
• Molecular Formula: C24H19BrClN3O2S
• Molecular Weight: 528.86 g/mol
• Exact Mass: 527.01
• IUPAC Name: 5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• SMILES: CC(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Br)ccc4Cl)ccc3o2)cc1
• InChI: InChI=1S/C24H19BrClN3O2S/c1-13(2)14-3-5-15(6-4-14)23-28-20-12-17(8-10-21(20)31-23)27-24(32)29-22(30)18-11-16(25)7-9-19(18)26/h3-13H,1-2H3,(H2,27,29,30,32)
• InChIKey: NVRIFCFIWYQRCS-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.86
LogP ≤ 5	7.16
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 5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 17127669) is 5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

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

The canonical SMILES for 5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is CC(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Br)ccc4Cl)ccc3o2)cc1.

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

The InChIKey is NVRIFCFIWYQRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN3O2S/c1-13(2)14-3-5-15(6-4-14)23-28-20-12-17(8-10-21(20)31-23)27-24(32)29-22(30)18-11-16(25)7-9-19(18)26/h3-13H,1-2H3,(H2,27,29,30,32).

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

5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 528.86 g/mol, XLogP of 7.16, 4 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-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17127669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).