[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate

C18H14FNO4S — CID 87328991

IUPAC[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate
SMILESO=C(Cc1ccccc1F)Oc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C18H14FNO4S/c19-14-4-2-1-3-12(14)10-16(21)24-13-7-5-11(6-8-13)9-15-17(22)20-18(23)25-15/h1-8,15H,9-10H2,(H,20,22,23)
InChIKeyVBIBGJPNUNUHQL-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.87
Rot. Bonds5

About [4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate

[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate (PubChem CID 87328991) has the molecular formula C18H14FNO4S and a molecular weight of 359.38 g/mol. Its IUPAC name is [4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Name[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate
PubChem CID87328991
Molecular FormulaC18H14FNO4S
Molecular Weight359.38 g/mol
Exact Mass359.06
IUPAC Name[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate
SMILESO=C(Cc1ccccc1F)Oc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C18H14FNO4S/c19-14-4-2-1-3-12(14)10-16(21)24-13-7-5-11(6-8-13)9-15-17(22)20-18(23)25-15/h1-8,15H,9-10H2,(H,20,22,23)
InChIKeyVBIBGJPNUNUHQL-UHFFFAOYSA-N
XLogP2.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate?
The IUPAC name of [4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate (CID 87328991) is [4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate.
What is the SMILES notation for [4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate?
The canonical SMILES for [4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate is O=C(Cc1ccccc1F)Oc1ccc(CC2SC(=O)NC2=O)cc1.
What is the InChIKey of [4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate?
The InChIKey is VBIBGJPNUNUHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4S/c19-14-4-2-1-3-12(14)10-16(21)24-13-7-5-11(6-8-13)9-15-17(22)20-18(23)25-15/h1-8,15H,9-10H2,(H,20,22,23).
What are the key properties of [4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate?
[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate has a molecular weight of 359.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl] 2-(2-fluorophenyl)acetate is sourced from PubChem (CID 87328991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).