2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid

C22H20FN3O8S2 — CID 87229934

About 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid

2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87229934) has the molecular formula C22H20FN3O8S2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 87229934
• Molecular Formula: C22H20FN3O8S2
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.07
• IUPAC Name: 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
• SMILES: COc1ccccc1Oc1cc(F)ccc1NC(=O)CC(=O)Nc1nc(CC(=O)O)c(S(C)(=O)=O)s1
• InChI: InChI=1S/C22H20FN3O8S2/c1-33-15-5-3-4-6-16(15)34-17-9-12(23)7-8-13(17)24-18(27)11-19(28)26-22-25-14(10-20(29)30)21(35-22)36(2,31)32/h3-9H,10-11H2,1-2H3,(H,24,27)(H,29,30)(H,25,26,28)
• InChIKey: IZSATBLKZWPHRD-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 160.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid (CID 87229934) is 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid is COc1ccccc1Oc1cc(F)ccc1NC(=O)CC(=O)Nc1nc(CC(=O)O)c(S(C)(=O)=O)s1.

What is the InChIKey of 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid?

The InChIKey is IZSATBLKZWPHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O8S2/c1-33-15-5-3-4-6-16(15)34-17-9-12(23)7-8-13(17)24-18(27)11-19(28)26-22-25-14(10-20(29)30)21(35-22)36(2,31)32/h3-9H,10-11H2,1-2H3,(H,24,27)(H,29,30)(H,25,26,28).

What are the key properties of 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid?

2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 537.55 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87229934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).