[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C14H15ClN2O4S — CID 7631878

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C(COC(=O)CN1CCSC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O4S/c15-11-3-1-10(2-4-11)7-16-12(18)9-21-13(19)8-17-5-6-22-14(17)20/h1-4H,5-9H2,(H,16,18)
InChIKeyWKNDSECDUSFHSJ-UHFFFAOYSA-N
MW342.80 g/mol
LogP1.67
Rot. Bonds6

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

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 7631878) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID7631878
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C(COC(=O)CN1CCSC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O4S/c15-11-3-1-10(2-4-11)7-16-12(18)9-21-13(19)8-17-5-6-22-14(17)20/h1-4H,5-9H2,(H,16,18)
InChIKeyWKNDSECDUSFHSJ-UHFFFAOYSA-N
XLogP1.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 51.67
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-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 7631878) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is O=C(COC(=O)CN1CCSC1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is WKNDSECDUSFHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c15-11-3-1-10(2-4-11)7-16-12(18)9-21-13(19)8-17-5-6-22-14(17)20/h1-4H,5-9H2,(H,16,18).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 342.80 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 7631878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).