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

C24H20N4O5S — CID 4502885

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

N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide (PubChem CID 4502885) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide
• PubChem CID: 4502885
• Molecular Formula: C24H20N4O5S
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.12
• IUPAC Name: N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide
• SMILES: CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])c(C)c4)ccc3o2)cc1
• InChI: InChI=1S/C24H20N4O5S/c1-3-32-18-8-4-15(5-9-18)23-26-19-13-17(7-11-21(19)33-23)25-24(34)27-22(29)16-6-10-20(28(30)31)14(2)12-16/h4-13H,3H2,1-2H3,(H2,25,27,29,34)
• InChIKey: GMSSSIXGVVOJFS-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 119.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide?

The IUPAC name of N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide (CID 4502885) is N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide.

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

The canonical SMILES for N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide is CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])c(C)c4)ccc3o2)cc1.

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

The InChIKey is GMSSSIXGVVOJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-3-32-18-8-4-15(5-9-18)23-26-19-13-17(7-11-21(19)33-23)25-24(34)27-22(29)16-6-10-20(28(30)31)14(2)12-16/h4-13H,3H2,1-2H3,(H2,25,27,29,34).

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

N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide has a molecular weight of 476.51 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 4502885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).