N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide

C23H15Cl4N3O3S — CID 54859926

About N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide

N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 54859926) has the molecular formula C23H15Cl4N3O3S and a molecular weight of 555.27 g/mol. Its IUPAC name is N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
• PubChem CID: 54859926
• Molecular Formula: C23H15Cl4N3O3S
• Molecular Weight: 555.27 g/mol
• Exact Mass: 552.96
• IUPAC Name: N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
• SMILES: O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(Cc2nc3cc(Cl)cc(Cl)c3o2)cc1
• InChI: InChI=1S/C23H15Cl4N3O3S/c24-13-3-6-19(16(26)8-13)32-11-20(31)30-23(34)28-15-4-1-12(2-5-15)7-21-29-18-10-14(25)9-17(27)22(18)33-21/h1-6,8-10H,7,11H2,(H2,28,30,31,34)
• InChIKey: FZXRMFHRIZYOOH-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.27
LogP ≤ 5	6.92
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-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide?

The IUPAC name of N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide (CID 54859926) is N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide.

What is the SMILES notation for N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide?

The canonical SMILES for N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(Cc2nc3cc(Cl)cc(Cl)c3o2)cc1.

What is the InChIKey of N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide?

The InChIKey is FZXRMFHRIZYOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl4N3O3S/c24-13-3-6-19(16(26)8-13)32-11-20(31)30-23(34)28-15-4-1-12(2-5-15)7-21-29-18-10-14(25)9-17(27)22(18)33-21/h1-6,8-10H,7,11H2,(H2,28,30,31,34).

What are the key properties of N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide?

N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 555.27 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 54859926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).