ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid

C24H29N2O9PS2 — CID 58266028

About ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid

ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid (PubChem CID 58266028) has the molecular formula C24H29N2O9PS2 and a molecular weight of 584.61 g/mol. Its IUPAC name is ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid
• PubChem CID: 58266028
• Molecular Formula: C24H29N2O9PS2
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.11
• IUPAC Name: ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid
• SMILES: CCOP(=O)(O)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1
• InChI: InChI=1S/C24H29N2O9PS2/c1-5-33-36(28,29)14-18-15-37-24(25-18)26-23(27)17-10-20(34-16(2)13-32-3)12-21(11-17)35-19-6-8-22(9-7-19)38(4,30)31/h6-12,15-16H,5,13-14H2,1-4H3,(H,28,29)(H,25,26,27)/t16-/m0/s1
• InChIKey: ZVUGPHCAGVPGMB-INIZCTEOSA-N
• XLogP: 4.73
• TPSA: 150.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid?

The IUPAC name of ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid (CID 58266028) is ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid.

What is the SMILES notation for ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid?

The canonical SMILES for ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid is CCOP(=O)(O)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1.

What is the InChIKey of ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid?

The InChIKey is ZVUGPHCAGVPGMB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N2O9PS2/c1-5-33-36(28,29)14-18-15-37-24(25-18)26-23(27)17-10-20(34-16(2)13-32-3)12-21(11-17)35-19-6-8-22(9-7-19)38(4,30)31/h6-12,15-16H,5,13-14H2,1-4H3,(H,28,29)(H,25,26,27)/t16-/m0/s1.

What are the key properties of ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid?

ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid has a molecular weight of 584.61 g/mol, XLogP of 4.73, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid is sourced from PubChem (CID 58266028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).