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

C22H15ClN4O4S — CID 1346154

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

N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide (PubChem CID 1346154) has the molecular formula C22H15ClN4O4S and a molecular weight of 466.91 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide
• PubChem CID: 1346154
• Molecular Formula: C22H15ClN4O4S
• Molecular Weight: 466.91 g/mol
• Exact Mass: 466.05
• IUPAC Name: N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide
• SMILES: Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H15ClN4O4S/c1-12-14(6-4-8-18(12)27(29)30)20(28)26-22(32)24-13-9-10-19-17(11-13)25-21(31-19)15-5-2-3-7-16(15)23/h2-11H,1H3,(H2,24,26,28,32)
• InChIKey: SNXMXZRJAMUHTR-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-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide?

The IUPAC name of N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide (CID 1346154) is N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide.

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

The canonical SMILES for N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cccc1[N+](=O)[O-].

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

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

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

N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-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-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 1346154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).