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

C23H21N5O6S3 — CID 91344518

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

N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide (PubChem CID 91344518) has the molecular formula C23H21N5O6S3 and a molecular weight of 559.65 g/mol. Its IUPAC name is N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
• PubChem CID: 91344518
• Molecular Formula: C23H21N5O6S3
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.07
• IUPAC Name: N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
• SMILES: COc1ccc2nc(NC(=O)C(=NOCc3nccs3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1
• InChI: InChI=1S/C23H21N5O6S3/c1-32-18-7-6-17-22(26-18)36-23(25-17)27-21(29)20(28-34-13-19-24-9-11-35-19)14-2-4-15(5-3-14)37(30,31)16-8-10-33-12-16/h2-7,9,11,16H,8,10,12-13H2,1H3,(H,25,27,29)/t16-/m0/s1
• InChIKey: JAALTHLFPLKRGN-INIZCTEOSA-N
• XLogP: 3.28
• TPSA: 141.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide?

The IUPAC name of N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide (CID 91344518) is N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide.

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

The canonical SMILES for N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide is COc1ccc2nc(NC(=O)C(=NOCc3nccs3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1.

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

The InChIKey is JAALTHLFPLKRGN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21N5O6S3/c1-32-18-7-6-17-22(26-18)36-23(25-17)27-21(29)20(28-34-13-19-24-9-11-35-19)14-2-4-15(5-3-14)37(30,31)16-8-10-33-12-16/h2-7,9,11,16H,8,10,12-13H2,1H3,(H,25,27,29)/t16-/m0/s1.

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

N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide has a molecular weight of 559.65 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide is sourced from PubChem (CID 91344518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).