(5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C22H19FN2O5S — CID 12002274

IUPAC(5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2F)cc1
InChIInChI=1S/C22H19FN2O5S/c1-2-25-15(12-29-22(25)28)9-13-3-6-16(7-4-13)30-18-8-5-14(10-17(18)23)11-19-20(26)24-21(27)31-19/h3-8,10-11,15H,2,9,12H2,1H3,(H,24,26,27)/b19-11+
InChIKeyHNSPIYQWJCKHOD-YBFXNURJSA-N
MW442.47 g/mol
LogP4.33
Rot. Bonds6

About (5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 12002274) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is (5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID12002274
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC Name(5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2F)cc1
InChIInChI=1S/C22H19FN2O5S/c1-2-25-15(12-29-22(25)28)9-13-3-6-16(7-4-13)30-18-8-5-14(10-17(18)23)11-19-20(26)24-21(27)31-19/h3-8,10-11,15H,2,9,12H2,1H3,(H,24,26,27)/b19-11+
InChIKeyHNSPIYQWJCKHOD-YBFXNURJSA-N
XLogP4.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

methyl 2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
CID 9908834
(5Z)-5-[[4-[2-(cyclohexylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46233496
(5Z)-5-[[4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46233515
Ethyl (5-{2-[(2-fluorobenzyl)oxy]benzylidene}-2,4-dioxo-1,3-thiazolidin-3-yl)acetate
CID 6505004
N-cyclohexyl-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 51353973
(Z)-5-(4-(benzyloxy)benzylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)thiazolidine-2,4-dione
CID 46907093
N-benzyl-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 51353660
5-(4-(2-(Cyclohexylamino)ethoxy)benzylidene)thiazolidine-2,4-dione
CID 75180724
5-(4-(2-(Piperidin-1-yl)ethoxy)benzylidene)thiazolidine-2,4-dione
CID 75180732
5-[4-(Allyloxy)benzylidene]-3-(4-fluorobenzyl)-1,3-thiazolidine-2,4-dione
CID 1808381
methyl [(5E)-5-{2-[(3-fluorobenzyl)oxy]benzylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6309044
(5Z)-5-[[4-(4-fluorophenoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 9998436

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 12002274) is (5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2F)cc1.
What is the InChIKey of (5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HNSPIYQWJCKHOD-YBFXNURJSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c1-2-25-15(12-29-22(25)28)9-13-3-6-16(7-4-13)30-18-8-5-14(10-17(18)23)11-19-20(26)24-21(27)31-19/h3-8,10-11,15H,2,9,12H2,1H3,(H,24,26,27)/b19-11+.
What are the key properties of (5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 442.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 12002274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).