2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide

C17H18N4O4S2 — CID 163572889

About 2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide

2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide (PubChem CID 163572889) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide
• PubChem CID: 163572889
• Molecular Formula: C17H18N4O4S2
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.08
• IUPAC Name: 2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide
• SMILES: CCc1cnc(CSc2cnc(NC(=O)Cc3ccccc3[NH+]([O-])O)s2)o1
• InChI: InChI=1S/C17H18N4O4S2/c1-2-12-8-18-15(25-12)10-26-16-9-19-17(27-16)20-14(22)7-11-5-3-4-6-13(11)21(23)24/h3-6,8-9,21,23H,2,7,10H2,1H3,(H,19,20,22)
• InChIKey: GAXDMPZXCDJBMG-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 115.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide?

The IUPAC name of 2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide (CID 163572889) is 2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide is CCc1cnc(CSc2cnc(NC(=O)Cc3ccccc3[NH+]([O-])O)s2)o1.

What is the InChIKey of 2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide?

The InChIKey is GAXDMPZXCDJBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-2-12-8-18-15(25-12)10-26-16-9-19-17(27-16)20-14(22)7-11-5-3-4-6-13(11)21(23)24/h3-6,8-9,21,23H,2,7,10H2,1H3,(H,19,20,22).

What are the key properties of 2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide?

2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide has a molecular weight of 406.49 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163572889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).