2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide

C22H24N4O7S2 — CID 91303744

About 2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide

2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide (PubChem CID 91303744) has the molecular formula C22H24N4O7S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
• PubChem CID: 91303744
• Molecular Formula: C22H24N4O7S2
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.11
• IUPAC Name: 2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
• SMILES: COc1ccc2nc(NC(=O)C(=NO[C@H](C)CO)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1
• InChI: InChI=1S/C22H24N4O7S2/c1-13(11-27)33-26-19(14-3-5-15(6-4-14)35(29,30)16-9-10-32-12-16)20(28)25-22-23-17-7-8-18(31-2)24-21(17)34-22/h3-8,13,16,27H,9-12H2,1-2H3,(H,23,25,28)/t13-,16+/m1/s1
• InChIKey: NTGXWXFNPISVGC-CJNGLKHVSA-N
• XLogP: 2.00
• TPSA: 149.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?

The IUPAC name of 2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide (CID 91303744) is 2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide.

What is the SMILES notation for 2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?

The canonical SMILES for 2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide is COc1ccc2nc(NC(=O)C(=NO[C@H](C)CO)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1.

What is the InChIKey of 2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?

The InChIKey is NTGXWXFNPISVGC-CJNGLKHVSA-N. The full InChI is InChI=1S/C22H24N4O7S2/c1-13(11-27)33-26-19(14-3-5-15(6-4-14)35(29,30)16-9-10-32-12-16)20(28)25-22-23-17-7-8-18(31-2)24-21(17)34-22/h3-8,13,16,27H,9-12H2,1-2H3,(H,23,25,28)/t13-,16+/m1/s1.

What are the key properties of 2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?

2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide has a molecular weight of 520.59 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 91303744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).