4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one

C21H19FN2O4S2 — CID 90689132

About 4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one

4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one (PubChem CID 90689132) has the molecular formula C21H19FN2O4S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one
• PubChem CID: 90689132
• Molecular Formula: C21H19FN2O4S2
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.08
• IUPAC Name: 4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one
• SMILES: CN1C(=O)OCC1Cc1ccc(Oc2ccc(Cc3sc(=S)[nH]c3O)c(F)c2)cc1
• InChI: InChI=1S/C21H19FN2O4S2/c1-24-14(11-27-21(24)26)8-12-2-5-15(6-3-12)28-16-7-4-13(17(22)10-16)9-18-19(25)23-20(29)30-18/h2-7,10,14,25H,8-9,11H2,1H3,(H,23,29)
• InChIKey: RJNGIDMIKPSDJQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one?

The IUPAC name of 4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one (CID 90689132) is 4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for 4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one is CN1C(=O)OCC1Cc1ccc(Oc2ccc(Cc3sc(=S)[nH]c3O)c(F)c2)cc1.

What is the InChIKey of 4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one?

The InChIKey is RJNGIDMIKPSDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S2/c1-24-14(11-27-21(24)26)8-12-2-5-15(6-3-12)28-16-7-4-13(17(22)10-16)9-18-19(25)23-20(29)30-18/h2-7,10,14,25H,8-9,11H2,1H3,(H,23,29).

What are the key properties of 4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one?

4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one has a molecular weight of 446.53 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90689132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).