[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C13H12ClFN2O4S — CID 8776702

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C(COC(=O)CN1CCSC1=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H12ClFN2O4S/c14-9-5-8(15)1-2-10(9)16-11(18)7-21-12(19)6-17-3-4-22-13(17)20/h1-2,5H,3-4,6-7H2,(H,16,18)
InChIKeyILSNNZIBQFJYOQ-UHFFFAOYSA-N
MW346.77 g/mol
LogP2.13
Rot. Bonds5

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 8776702) has the molecular formula C13H12ClFN2O4S and a molecular weight of 346.77 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID8776702
Molecular FormulaC13H12ClFN2O4S
Molecular Weight346.77 g/mol
Exact Mass346.02
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C(COC(=O)CN1CCSC1=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H12ClFN2O4S/c14-9-5-8(15)1-2-10(9)16-11(18)7-21-12(19)6-17-3-4-22-13(17)20/h1-2,5H,3-4,6-7H2,(H,16,18)
InChIKeyILSNNZIBQFJYOQ-UHFFFAOYSA-N
XLogP2.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 8776702) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is O=C(COC(=O)CN1CCSC1=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is ILSNNZIBQFJYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O4S/c14-9-5-8(15)1-2-10(9)16-11(18)7-21-12(19)6-17-3-4-22-13(17)20/h1-2,5H,3-4,6-7H2,(H,16,18).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 346.77 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 8776702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).