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

C20H15FN2O5S — CID 12002244

IUPAC(5E)-5-[[3-fluoro-4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(Cc2ccc(Oc3ccc(/C=C4/SC(=O)NC4=O)cc3F)cc2)CO1
InChIInChI=1S/C20H15FN2O5S/c21-15-8-12(9-17-18(24)23-20(26)29-17)3-6-16(15)28-14-4-1-11(2-5-14)7-13-10-27-19(25)22-13/h1-6,8-9,13H,7,10H2,(H,22,25)(H,23,24,26)/b17-9+
InChIKeyKITYRWCBPQIWLN-RQZCQDPDSA-N
MW414.41 g/mol
LogP3.59
Rot. Bonds5

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

(5E)-5-[[3-fluoro-4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 12002244) has the molecular formula C20H15FN2O5S and a molecular weight of 414.41 g/mol. Its IUPAC name is (5E)-5-[[3-fluoro-4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-fluoro-4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID12002244
Molecular FormulaC20H15FN2O5S
Molecular Weight414.41 g/mol
Exact Mass414.07
IUPAC Name(5E)-5-[[3-fluoro-4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(Cc2ccc(Oc3ccc(/C=C4/SC(=O)NC4=O)cc3F)cc2)CO1
InChIInChI=1S/C20H15FN2O5S/c21-15-8-12(9-17-18(24)23-20(26)29-17)3-6-16(15)28-14-4-1-11(2-5-14)7-13-10-27-19(25)22-13/h1-6,8-9,13H,7,10H2,(H,22,25)(H,23,24,26)/b17-9+
InChIKeyKITYRWCBPQIWLN-RQZCQDPDSA-N
XLogP3.59
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-fluoro-4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-fluoro-4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 12002244) is (5E)-5-[[3-fluoro-4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-fluoro-4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-fluoro-4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(Cc2ccc(Oc3ccc(/C=C4/SC(=O)NC4=O)cc3F)cc2)CO1.
What is the InChIKey of (5E)-5-[[3-fluoro-4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KITYRWCBPQIWLN-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H15FN2O5S/c21-15-8-12(9-17-18(24)23-20(26)29-17)3-6-16(15)28-14-4-1-11(2-5-14)7-13-10-27-19(25)22-13/h1-6,8-9,13H,7,10H2,(H,22,25)(H,23,24,26)/b17-9+.
What are the key properties of (5E)-5-[[3-fluoro-4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-fluoro-4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 414.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-fluoro-4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 12002244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).