4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide

C26H24N4O5S — CID 17112171

About 4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide

4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide (PubChem CID 17112171) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
• PubChem CID: 17112171
• Molecular Formula: C26H24N4O5S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.15
• IUPAC Name: 4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
• SMILES: COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H24N4O5S/c1-15(2)18-8-10-22-20(12-18)28-25(35-22)17-6-4-16(5-7-17)14-27-26(36)29-24(31)19-9-11-23(34-3)21(13-19)30(32)33/h4-13,15H,14H2,1-3H3,(H2,27,29,31,36)
• InChIKey: FQZBPVZREMPSQI-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 119.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	5.34
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 4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide?

The IUPAC name of 4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide (CID 17112171) is 4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide.

What is the SMILES notation for 4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide?

The canonical SMILES for 4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of 4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide?

The InChIKey is FQZBPVZREMPSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-15(2)18-8-10-22-20(12-18)28-25(35-22)17-6-4-16(5-7-17)14-27-26(36)29-24(31)19-9-11-23(34-3)21(13-19)30(32)33/h4-13,15H,14H2,1-3H3,(H2,27,29,31,36).

What are the key properties of 4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide?

4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide has a molecular weight of 504.57 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 17112171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).