N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C26H18N4O5S — CID 3407771

About N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 3407771) has the molecular formula C26H18N4O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 3407771
• Molecular Formula: C26H18N4O5S
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.10
• IUPAC Name: N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3o2)c1
• InChI: InChI=1S/C26H18N4O5S/c1-15-4-2-6-17(12-15)25-28-20-14-18(8-9-22(20)35-25)27-26(36)29-24(31)23-11-10-21(34-23)16-5-3-7-19(13-16)30(32)33/h2-14H,1H3,(H2,27,29,31,36)
• InChIKey: VYTSJAMAYADVDM-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 123.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	6.10
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-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 3407771) is N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3o2)c1.

What is the InChIKey of N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The InChIKey is VYTSJAMAYADVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O5S/c1-15-4-2-6-17(12-15)25-28-20-14-18(8-9-22(20)35-25)27-26(36)29-24(31)23-11-10-21(34-23)16-5-3-7-19(13-16)30(32)33/h2-14H,1H3,(H2,27,29,31,36).

What are the key properties of N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 498.52 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 3407771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).