N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C28H22N4O6S — CID 4536017

About N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 4536017) has the molecular formula C28H22N4O6S and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 4536017
• Molecular Formula: C28H22N4O6S
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.13
• IUPAC Name: N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: CC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3O)nc2c1
• InChI: InChI=1S/C28H22N4O6S/c1-15(2)16-6-9-24-21(13-16)30-27(38-24)20-14-18(7-8-22(20)33)29-28(39)31-26(34)25-11-10-23(37-25)17-4-3-5-19(12-17)32(35)36/h3-15,33H,1-2H3,(H2,29,31,34,39)
• InChIKey: KZLPLBMCCGXRPF-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 143.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 4536017) is N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is CC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3O)nc2c1.

What is the InChIKey of N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The InChIKey is KZLPLBMCCGXRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O6S/c1-15(2)16-6-9-24-21(13-16)30-27(38-24)20-14-18(7-8-22(20)33)29-28(39)31-26(34)25-11-10-23(37-25)17-4-3-5-19(12-17)32(35)36/h3-15,33H,1-2H3,(H2,29,31,34,39).

What are the key properties of N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 6.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 4536017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).