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

C27H20N4O5S — CID 17115144

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

N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17115144) has the molecular formula C27H20N4O5S and a molecular weight of 512.55 g/mol. Its IUPAC name is N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 17115144
• Molecular Formula: C27H20N4O5S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.12
• IUPAC Name: N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)ccc3o2)c1
• InChI: InChI=1S/C27H20N4O5S/c1-15-11-16(2)13-17(12-15)26-29-20-14-18(7-8-23(20)36-26)28-27(37)30-25(32)24-10-9-22(35-24)19-5-3-4-6-21(19)31(33)34/h3-14H,1-2H3,(H2,28,30,32,37)
• InChIKey: MNSIGJPXIIBRQS-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 123.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	6.41
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-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17115144) is N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)ccc3o2)c1.

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

The InChIKey is MNSIGJPXIIBRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O5S/c1-15-11-16(2)13-17(12-15)26-29-20-14-18(7-8-23(20)36-26)28-27(37)30-25(32)24-10-9-22(35-24)19-5-3-4-6-21(19)31(33)34/h3-14H,1-2H3,(H2,28,30,32,37).

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

N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17115144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).