(4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C25H17F9N2O3S — CID 11664349

About (4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11664349) has the molecular formula C25H17F9N2O3S and a molecular weight of 596.47 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 11664349
• Molecular Formula: C25H17F9N2O3S
• Molecular Weight: 596.47 g/mol
• Exact Mass: 596.08
• IUPAC Name: (4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CC(=O)c1csc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
• InChI: InChI=1S/C25H17F9N2O3S/c1-11-20(13-5-16(24(29,30)31)8-17(6-13)25(32,33)34)39-22(38)36(11)9-14-7-15(23(26,27)28)3-4-18(14)21-35-19(10-40-21)12(2)37/h3-8,10-11,20H,9H2,1-2H3/t11-,20-/m0/s1
• InChIKey: BAEBVGCXCNMXLT-YBTHPKLGSA-N
• XLogP: 8.15
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 11664349) is (4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is CC(=O)c1csc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1.

What is the InChIKey of (4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is BAEBVGCXCNMXLT-YBTHPKLGSA-N. The full InChI is InChI=1S/C25H17F9N2O3S/c1-11-20(13-5-16(24(29,30)31)8-17(6-13)25(32,33)34)39-22(38)36(11)9-14-7-15(23(26,27)28)3-4-18(14)21-35-19(10-40-21)12(2)37/h3-8,10-11,20H,9H2,1-2H3/t11-,20-/m0/s1.

What are the key properties of (4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

(4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 596.47 g/mol, XLogP of 8.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[2-(4-acetyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11664349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).