2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C25H23F3N2O6S2 — CID 91312986

About 2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 91312986) has the molecular formula C25H23F3N2O6S2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
• PubChem CID: 91312986
• Molecular Formula: C25H23F3N2O6S2
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.09
• IUPAC Name: 2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
• SMILES: CCN1C(=O)OCC1Cc1ccc(Oc2ccc(Cc3sc(=S)n(CC(=O)O)c3O)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C25H23F3N2O6S2/c1-2-29-16(13-35-23(29)34)9-14-3-6-17(7-4-14)36-19-8-5-15(10-18(19)25(26,27)28)11-20-22(33)30(12-21(31)32)24(37)38-20/h3-8,10,16,33H,2,9,11-13H2,1H3,(H,31,32)
• InChIKey: LPFMUBXEHGZKHY-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 101.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

The IUPAC name of 2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 91312986) is 2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

The canonical SMILES for 2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is CCN1C(=O)OCC1Cc1ccc(Oc2ccc(Cc3sc(=S)n(CC(=O)O)c3O)cc2C(F)(F)F)cc1.

What is the InChIKey of 2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

The InChIKey is LPFMUBXEHGZKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O6S2/c1-2-29-16(13-35-23(29)34)9-14-3-6-17(7-4-14)36-19-8-5-15(10-18(19)25(26,27)28)11-20-22(33)30(12-21(31)32)24(37)38-20/h3-8,10,16,33H,2,9,11-13H2,1H3,(H,31,32).

What are the key properties of 2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 568.60 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 91312986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).