4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one

C21H19FN2O4S2 — CID 59608601

IUPAC4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one
SMILESCN1C(=O)OCC1Cc1ccc(Oc2ccc(CC3SC(=S)NC3=O)cc2F)cc1
InChIInChI=1S/C21H19FN2O4S2/c1-24-14(11-27-21(24)26)8-12-2-5-15(6-3-12)28-17-7-4-13(9-16(17)22)10-18-19(25)23-20(29)30-18/h2-7,9,14,18H,8,10-11H2,1H3,(H,23,25,29)
InChIKeyZLSNBZMPPJSIPU-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.67
Rot. Bonds6

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

4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one (PubChem CID 59608601) has the molecular formula C21H19FN2O4S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one
PubChem CID59608601
Molecular FormulaC21H19FN2O4S2
Molecular Weight446.53 g/mol
Exact Mass446.08
IUPAC Name4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one
SMILESCN1C(=O)OCC1Cc1ccc(Oc2ccc(CC3SC(=S)NC3=O)cc2F)cc1
InChIInChI=1S/C21H19FN2O4S2/c1-24-14(11-27-21(24)26)8-12-2-5-15(6-3-12)28-17-7-4-13(9-16(17)22)10-18-19(25)23-20(29)30-18/h2-7,9,14,18H,8,10-11H2,1H3,(H,23,25,29)
InChIKeyZLSNBZMPPJSIPU-UHFFFAOYSA-N
XLogP3.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one (CID 59608601) is 4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one is CN1C(=O)OCC1Cc1ccc(Oc2ccc(CC3SC(=S)NC3=O)cc2F)cc1.
What is the InChIKey of 4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one?
The InChIKey is ZLSNBZMPPJSIPU-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)28-17-7-4-13(9-16(17)22)10-18-19(25)23-20(29)30-18/h2-7,9,14,18H,8,10-11H2,1H3,(H,23,25,29).
What are the key properties of 4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one?
4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one has a molecular weight of 446.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59608601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).