2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid

C24H20FN3O5S — CID 70875830

About 2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid

2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid (PubChem CID 70875830) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid
• PubChem CID: 70875830
• Molecular Formula: C24H20FN3O5S
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.11
• IUPAC Name: 2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid
• SMILES: Cc1noc(-c2cnc(-c3ccc(CC(=O)O)cc3)s2)c1NC(=O)O[C@H](C)c1ccccc1F
• InChI: InChI=1S/C24H20FN3O5S/c1-13-21(27-24(31)32-14(2)17-5-3-4-6-18(17)25)22(33-28-13)19-12-26-23(34-19)16-9-7-15(8-10-16)11-20(29)30/h3-10,12,14H,11H2,1-2H3,(H,27,31)(H,29,30)/t14-/m1/s1
• InChIKey: JILRMCXUVPTGHS-CQSZACIVSA-N
• XLogP: 5.85
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid (CID 70875830) is 2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid is Cc1noc(-c2cnc(-c3ccc(CC(=O)O)cc3)s2)c1NC(=O)O[C@H](C)c1ccccc1F.

What is the InChIKey of 2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid?

The InChIKey is JILRMCXUVPTGHS-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c1-13-21(27-24(31)32-14(2)17-5-3-4-6-18(17)25)22(33-28-13)19-12-26-23(34-19)16-9-7-15(8-10-16)11-20(29)30/h3-10,12,14H,11H2,1-2H3,(H,27,31)(H,29,30)/t14-/m1/s1.

What are the key properties of 2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid?

2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid has a molecular weight of 481.51 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid is sourced from PubChem (CID 70875830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).