N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide

C25H22N4O4S — CID 2198795

About N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide

N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide (PubChem CID 2198795) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
• PubChem CID: 2198795
• Molecular Formula: C25H22N4O4S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.14
• IUPAC Name: N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
• SMILES: Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)c3C)nc2c1
• InChI: InChI=1S/C25H22N4O4S/c1-13-11-14(2)22-20(12-13)26-24(33-22)18-8-5-9-19(15(18)3)27-25(34)28-23(30)17-7-6-10-21(16(17)4)29(31)32/h5-12H,1-4H3,(H2,27,28,30,34)
• InChIKey: TUCPFXBUPOWOIK-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 110.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	5.76
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-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide?

The IUPAC name of N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide (CID 2198795) is N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide?

The canonical SMILES for N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide is Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)c3C)nc2c1.

What is the InChIKey of N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide?

The InChIKey is TUCPFXBUPOWOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-13-11-14(2)22-20(12-13)26-24(33-22)18-8-5-9-19(15(18)3)27-25(34)28-23(30)17-7-6-10-21(16(17)4)29(31)32/h5-12H,1-4H3,(H2,27,28,30,34).

What are the key properties of N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide?

N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide has a molecular weight of 474.54 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 2198795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).