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

C21H17FN2O5S — CID 12002348

IUPAC(5E)-5-[[3-fluoro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2F)cc1
InChIInChI=1S/C21H17FN2O5S/c1-24-14(11-28-21(24)27)8-12-2-5-15(6-3-12)29-17-7-4-13(9-16(17)22)10-18-19(25)23-20(26)30-18/h2-7,9-10,14H,8,11H2,1H3,(H,23,25,26)/b18-10+
InChIKeyIJUNYOYRROVPDG-VCHYOVAHSA-N
MW428.44 g/mol
LogP3.93
Rot. Bonds5

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

(5E)-5-[[3-fluoro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 12002348) has the molecular formula C21H17FN2O5S and a molecular weight of 428.44 g/mol. Its IUPAC name is (5E)-5-[[3-fluoro-4-[4-[(3-methyl-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-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID12002348
Molecular FormulaC21H17FN2O5S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC Name(5E)-5-[[3-fluoro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2F)cc1
InChIInChI=1S/C21H17FN2O5S/c1-24-14(11-28-21(24)27)8-12-2-5-15(6-3-12)29-17-7-4-13(9-16(17)22)10-18-19(25)23-20(26)30-18/h2-7,9-10,14H,8,11H2,1H3,(H,23,25,26)/b18-10+
InChIKeyIJUNYOYRROVPDG-VCHYOVAHSA-N
XLogP3.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.93
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-[[3-fluoro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-fluoro-4-[4-[(3-methyl-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-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 12002348) is (5E)-5-[[3-fluoro-4-[4-[(3-methyl-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-[(3-methyl-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-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2F)cc1.
What is the InChIKey of (5E)-5-[[3-fluoro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IJUNYOYRROVPDG-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H17FN2O5S/c1-24-14(11-28-21(24)27)8-12-2-5-15(6-3-12)29-17-7-4-13(9-16(17)22)10-18-19(25)23-20(26)30-18/h2-7,9-10,14H,8,11H2,1H3,(H,23,25,26)/b18-10+.
What are the key properties of (5E)-5-[[3-fluoro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-fluoro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 428.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-fluoro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 12002348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).