N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide

C23H17Cl2N3O3S — CID 54859639

About N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide

N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide (PubChem CID 54859639) has the molecular formula C23H17Cl2N3O3S and a molecular weight of 486.38 g/mol. Its IUPAC name is N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide
• PubChem CID: 54859639
• Molecular Formula: C23H17Cl2N3O3S
• Molecular Weight: 486.38 g/mol
• Exact Mass: 485.04
• IUPAC Name: N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide
• SMILES: O=C(COc1ccccc1Cl)NC(=S)Nc1ccc(Cc2nc3cc(Cl)ccc3o2)cc1
• InChI: InChI=1S/C23H17Cl2N3O3S/c24-15-7-10-20-18(12-15)27-22(31-20)11-14-5-8-16(9-6-14)26-23(32)28-21(29)13-30-19-4-2-1-3-17(19)25/h1-10,12H,11,13H2,(H2,26,28,29,32)
• InChIKey: KERBYRGUPWJMBM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.38
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide?

The IUPAC name of N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide (CID 54859639) is N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide.

What is the SMILES notation for N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide?

The canonical SMILES for N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide is O=C(COc1ccccc1Cl)NC(=S)Nc1ccc(Cc2nc3cc(Cl)ccc3o2)cc1.

What is the InChIKey of N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide?

The InChIKey is KERBYRGUPWJMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S/c24-15-7-10-20-18(12-15)27-22(31-20)11-14-5-8-16(9-6-14)26-23(32)28-21(29)13-30-19-4-2-1-3-17(19)25/h1-10,12H,11,13H2,(H2,26,28,29,32).

What are the key properties of N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide?

N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide has a molecular weight of 486.38 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide is sourced from PubChem (CID 54859639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).