N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide

C21H21FN4O5S2 — CID 76630526

About N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide

N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide (PubChem CID 76630526) has the molecular formula C21H21FN4O5S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide
• PubChem CID: 76630526
• Molecular Formula: C21H21FN4O5S2
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.09
• IUPAC Name: N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide
• SMILES: COCCCS(=O)(=O)c1ccc(C(=NOCc2ccccn2)C(=O)Nc2ncc(F)s2)cc1
• InChI: InChI=1S/C21H21FN4O5S2/c1-30-11-4-12-33(28,29)17-8-6-15(7-9-17)19(20(27)25-21-24-13-18(22)32-21)26-31-14-16-5-2-3-10-23-16/h2-3,5-10,13H,4,11-12,14H2,1H3,(H,24,25,27)
• InChIKey: UVYMAXSTBADPNK-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 119.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide?

The IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide (CID 76630526) is N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide.

What is the SMILES notation for N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide?

The canonical SMILES for N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide is COCCCS(=O)(=O)c1ccc(C(=NOCc2ccccn2)C(=O)Nc2ncc(F)s2)cc1.

What is the InChIKey of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide?

The InChIKey is UVYMAXSTBADPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5S2/c1-30-11-4-12-33(28,29)17-8-6-15(7-9-17)19(20(27)25-21-24-13-18(22)32-21)26-31-14-16-5-2-3-10-23-16/h2-3,5-10,13H,4,11-12,14H2,1H3,(H,24,25,27).

What are the key properties of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide?

N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide has a molecular weight of 492.55 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide is sourced from PubChem (CID 76630526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).