3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid

C28H23N3O5S2 — CID 69421679

About 3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid

3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid (PubChem CID 69421679) has the molecular formula C28H23N3O5S2 and a molecular weight of 545.64 g/mol. Its IUPAC name is 3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid
• PubChem CID: 69421679
• Molecular Formula: C28H23N3O5S2
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.11
• IUPAC Name: 3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid
• SMILES: O=C(O)CC(=O)OCc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1
• InChI: InChI=1S/C28H23N3O5S2/c32-25(33)13-26(34)36-16-21-15-31(30-27(21)24-7-4-12-37-24)14-19-8-10-23(11-9-19)35-17-22-18-38-28(29-22)20-5-2-1-3-6-20/h1-12,15,18H,13-14,16-17H2,(H,32,33)
• InChIKey: YHLGYDAZEOWTDO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 103.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
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 3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid (CID 69421679) is 3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid is O=C(O)CC(=O)OCc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1.

What is the InChIKey of 3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid?

The InChIKey is YHLGYDAZEOWTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5S2/c32-25(33)13-26(34)36-16-21-15-31(30-27(21)24-7-4-12-37-24)14-19-8-10-23(11-9-19)35-17-22-18-38-28(29-22)20-5-2-1-3-6-20/h1-12,15,18H,13-14,16-17H2,(H,32,33).

What are the key properties of 3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid?

3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid has a molecular weight of 545.64 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid is sourced from PubChem (CID 69421679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).