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

C25H15ClN4O5S — CID 5019209

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

N-[[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 5019209) has the molecular formula C25H15ClN4O5S and a molecular weight of 518.94 g/mol. Its IUPAC name is N-[[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 5019209
• Molecular Formula: C25H15ClN4O5S
• Molecular Weight: 518.94 g/mol
• Exact Mass: 518.05
• IUPAC Name: N-[[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C25H15ClN4O5S/c26-16-7-8-21-19(13-16)28-24(35-21)15-4-1-5-17(11-15)27-25(36)29-23(31)22-10-9-20(34-22)14-3-2-6-18(12-14)30(32)33/h1-13H,(H2,27,29,31,36)
• InChIKey: SHZHZPWGADHJMC-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 123.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.94
LogP ≤ 5	6.44
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-[[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 5019209) is N-[[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

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

The InChIKey is SHZHZPWGADHJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN4O5S/c26-16-7-8-21-19(13-16)28-24(35-21)15-4-1-5-17(11-15)27-25(36)29-23(31)22-10-9-20(34-22)14-3-2-6-18(12-14)30(32)33/h1-13H,(H2,27,29,31,36).

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

N-[[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 518.94 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 5019209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).