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

C23H17BrClN3O4S — CID 17128584

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

5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 17128584) has the molecular formula C23H17BrClN3O4S and a molecular weight of 546.83 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• PubChem CID: 17128584
• Molecular Formula: C23H17BrClN3O4S
• Molecular Weight: 546.83 g/mol
• Exact Mass: 544.98
• IUPAC Name: 5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
• SMILES: COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Br)ccc4Cl)ccc3o2)cc1OC
• InChI: InChI=1S/C23H17BrClN3O4S/c1-30-19-7-3-12(9-20(19)31-2)22-27-17-11-14(5-8-18(17)32-22)26-23(33)28-21(29)15-10-13(24)4-6-16(15)25/h3-11H,1-2H3,(H2,26,28,29,33)
• InChIKey: CRZBWFBCVKQVQH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.83
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 17128584) is 5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

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

The canonical SMILES for 5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Br)ccc4Cl)ccc3o2)cc1OC.

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

The InChIKey is CRZBWFBCVKQVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN3O4S/c1-30-19-7-3-12(9-20(19)31-2)22-27-17-11-14(5-8-18(17)32-22)26-23(33)28-21(29)15-10-13(24)4-6-16(15)25/h3-11H,1-2H3,(H2,26,28,29,33).

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

5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 546.83 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17128584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).