[2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid

C23H22N3O8PS2 — CID 25192862

About [2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid

[2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid (PubChem CID 25192862) has the molecular formula C23H22N3O8PS2 and a molecular weight of 563.55 g/mol. Its IUPAC name is [2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid
• PubChem CID: 25192862
• Molecular Formula: C23H22N3O8PS2
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.06
• IUPAC Name: [2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid
• SMILES: CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3ccc(P(=O)(O)O)nc3s2)c1
• InChI: InChI=1S/C23H22N3O8PS2/c1-13(2)33-16-10-14(11-17(12-16)34-15-4-6-18(7-5-15)37(3,31)32)21(27)26-23-24-19-8-9-20(35(28,29)30)25-22(19)36-23/h4-13H,1-3H3,(H,24,26,27)(H2,28,29,30)
• InChIKey: AFTNVBFCCWHRTG-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 165.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid?

The IUPAC name of [2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid (CID 25192862) is [2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid.

What is the SMILES notation for [2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid?

The canonical SMILES for [2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid is CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3ccc(P(=O)(O)O)nc3s2)c1.

What is the InChIKey of [2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid?

The InChIKey is AFTNVBFCCWHRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N3O8PS2/c1-13(2)33-16-10-14(11-17(12-16)34-15-4-6-18(7-5-15)37(3,31)32)21(27)26-23-24-19-8-9-20(35(28,29)30)25-22(19)36-23/h4-13H,1-3H3,(H,24,26,27)(H2,28,29,30).

What are the key properties of [2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid?

[2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid has a molecular weight of 563.55 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid is sourced from PubChem (CID 25192862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).