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

C26H21FN4O6S2 — CID 87231196

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

2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87231196) has the molecular formula C26H21FN4O6S2 and a molecular weight of 568.61 g/mol. Its IUPAC name is 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 87231196
• Molecular Formula: C26H21FN4O6S2
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.09
• IUPAC Name: 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid
• SMILES: COc1ccccc1Oc1cc(F)ccc1NC(=O)CC(=O)Nc1nc(CC(=O)O)c(Sc2ccccn2)s1
• InChI: InChI=1S/C26H21FN4O6S2/c1-36-18-6-2-3-7-19(18)37-20-12-15(27)9-10-16(20)29-21(32)14-22(33)31-26-30-17(13-24(34)35)25(39-26)38-23-8-4-5-11-28-23/h2-12H,13-14H2,1H3,(H,29,32)(H,34,35)(H,30,31,33)
• InChIKey: FWLOMICIGRQLKG-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	5.22
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-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid (CID 87231196) is 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-pyridin-2-ylsulfanyl-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-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid is COc1ccccc1Oc1cc(F)ccc1NC(=O)CC(=O)Nc1nc(CC(=O)O)c(Sc2ccccn2)s1.

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

The InChIKey is FWLOMICIGRQLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O6S2/c1-36-18-6-2-3-7-19(18)37-20-12-15(27)9-10-16(20)29-21(32)14-22(33)31-26-30-17(13-24(34)35)25(39-26)38-23-8-4-5-11-28-23/h2-12H,13-14H2,1H3,(H,29,32)(H,34,35)(H,30,31,33).

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

2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 568.61 g/mol, XLogP of 5.22, 11 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-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87231196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).