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

C22H15ClN4O4S — CID 1336937

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

N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 1336937) has the molecular formula C22H15ClN4O4S and a molecular weight of 466.91 g/mol. Its IUPAC name is N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
• PubChem CID: 1336937
• Molecular Formula: C22H15ClN4O4S
• Molecular Weight: 466.91 g/mol
• Exact Mass: 466.05
• IUPAC Name: N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
• SMILES: Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H15ClN4O4S/c1-12-2-3-14(10-18(12)27(29)30)20(28)26-22(32)24-16-7-4-13(5-8-16)21-25-17-11-15(23)6-9-19(17)31-21/h2-11H,1H3,(H2,24,26,28,32)
• InChIKey: SEAKKMAQXQOKIY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 110.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.91
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (CID 1336937) is N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.

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

The canonical SMILES for N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1[N+](=O)[O-].

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

The InChIKey is SEAKKMAQXQOKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O4S/c1-12-2-3-14(10-18(12)27(29)30)20(28)26-22(32)24-16-7-4-13(5-8-16)21-25-17-11-15(23)6-9-19(17)31-21/h2-11H,1H3,(H2,24,26,28,32).

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

N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide has a molecular weight of 466.91 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 1336937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).