4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid

C28H22FN3O6S — CID 139511922

About 4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid

4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid (PubChem CID 139511922) has the molecular formula C28H22FN3O6S and a molecular weight of 547.56 g/mol. Its IUPAC name is 4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid
• PubChem CID: 139511922
• Molecular Formula: C28H22FN3O6S
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.12
• IUPAC Name: 4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid
• SMILES: COCOc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(C(=O)O)cc3)cc2C1=O
• InChI: InChI=1S/C28H22FN3O6S/c1-37-15-38-23-9-8-20(29)13-22(23)24(25(33)31-28-30-10-11-39-28)32-14-19-7-6-18(12-21(19)26(32)34)16-2-4-17(5-3-16)27(35)36/h2-13,24H,14-15H2,1H3,(H,35,36)(H,30,31,33)
• InChIKey: RTKRBPMOJBQWRY-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid?

The IUPAC name of 4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid (CID 139511922) is 4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid.

What is the SMILES notation for 4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid?

The canonical SMILES for 4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid is COCOc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(C(=O)O)cc3)cc2C1=O.

What is the InChIKey of 4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid?

The InChIKey is RTKRBPMOJBQWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O6S/c1-37-15-38-23-9-8-20(29)13-22(23)24(25(33)31-28-30-10-11-39-28)32-14-19-7-6-18(12-21(19)26(32)34)16-2-4-17(5-3-16)27(35)36/h2-13,24H,14-15H2,1H3,(H,35,36)(H,30,31,33).

What are the key properties of 4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid?

4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid has a molecular weight of 547.56 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid is sourced from PubChem (CID 139511922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).