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

C14H14Cl2N2O4S — CID 7602206

IUPAC[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C(COC(=O)CN1CCSC1=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O4S/c15-10-2-1-9(11(16)5-10)6-17-12(19)8-22-13(20)7-18-3-4-23-14(18)21/h1-2,5H,3-4,6-8H2,(H,17,19)
InChIKeyXHHKYDBBOBFTCB-UHFFFAOYSA-N
MW377.25 g/mol
LogP2.32
Rot. Bonds6

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

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 7602206) has the molecular formula C14H14Cl2N2O4S and a molecular weight of 377.25 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID7602206
Molecular FormulaC14H14Cl2N2O4S
Molecular Weight377.25 g/mol
Exact Mass376.01
IUPAC Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESO=C(COC(=O)CN1CCSC1=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O4S/c15-10-2-1-9(11(16)5-10)6-17-12(19)8-22-13(20)7-18-3-4-23-14(18)21/h1-2,5H,3-4,6-8H2,(H,17,19)
InChIKeyXHHKYDBBOBFTCB-UHFFFAOYSA-N
XLogP2.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 52.32
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-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 7602206) is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is O=C(COC(=O)CN1CCSC1=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is XHHKYDBBOBFTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O4S/c15-10-2-1-9(11(16)5-10)6-17-12(19)8-22-13(20)7-18-3-4-23-14(18)21/h1-2,5H,3-4,6-8H2,(H,17,19).
What are the key properties of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 377.25 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 7602206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).