N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide

C23H21N3O5S — CID 170045471

About N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide

N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide (PubChem CID 170045471) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide.

Molecular Properties

• Compound Name: N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide
• PubChem CID: 170045471
• Molecular Formula: C23H21N3O5S
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.12
• IUPAC Name: N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide
• SMILES: COc1cccc(N2C(=O)CSC2c2cccc(NC(=O)c3cccc([NH+]([O-])O)c3)c2)c1
• InChI: InChI=1S/C23H21N3O5S/c1-31-20-10-4-8-18(13-20)25-21(27)14-32-23(25)16-6-2-7-17(11-16)24-22(28)15-5-3-9-19(12-15)26(29)30/h2-13,23,26,29H,14H2,1H3,(H,24,28)
• InChIKey: KXVMCBCHPSEMBD-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 106.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide?

The IUPAC name of N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide (CID 170045471) is N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide.

What is the SMILES notation for N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide?

The canonical SMILES for N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide is COc1cccc(N2C(=O)CSC2c2cccc(NC(=O)c3cccc([NH+]([O-])O)c3)c2)c1.

What is the InChIKey of N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide?

The InChIKey is KXVMCBCHPSEMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-31-20-10-4-8-18(13-20)25-21(27)14-32-23(25)16-6-2-7-17(11-16)24-22(28)15-5-3-9-19(12-15)26(29)30/h2-13,23,26,29H,14H2,1H3,(H,24,28).

What are the key properties of N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide?

N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide has a molecular weight of 451.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-3-[[3-[3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]carbamoyl]benzeneamine oxide is sourced from PubChem (CID 170045471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).