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

C24H14BrN5O5S — CID 17316683

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

N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17316683) has the molecular formula C24H14BrN5O5S and a molecular weight of 564.38 g/mol. Its IUPAC name is N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 17316683
• Molecular Formula: C24H14BrN5O5S
• Molecular Weight: 564.38 g/mol
• Exact Mass: 562.99
• IUPAC Name: N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C24H14BrN5O5S/c25-14-9-13(11-26-12-14)23-28-17-10-15(5-6-20(17)35-23)27-24(36)29-22(31)21-8-7-19(34-21)16-3-1-2-4-18(16)30(32)33/h1-12H,(H2,27,29,31,36)
• InChIKey: CKHXDPVIXBAODB-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 136.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.38
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17316683) is N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1.

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

The InChIKey is CKHXDPVIXBAODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrN5O5S/c25-14-9-13(11-26-12-14)23-28-17-10-15(5-6-20(17)35-23)27-24(36)29-22(31)21-8-7-19(34-21)16-3-1-2-4-18(16)30(32)33/h1-12H,(H2,27,29,31,36).

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

N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 564.38 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17316683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).