ethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate

C7H9Cl2NO5S — CID 21393523

IUPACethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(Cl)C(Cl)S1(=O)=O
InChIInChI=1S/C7H9Cl2NO5S/c1-2-15-4(11)3-10-7(12)5(8)6(9)16(10,13)14/h5-6H,2-3H2,1H3
InChIKeySKTFHSPZGBYLRT-UHFFFAOYSA-N
MW290.12 g/mol
LogP-0.11
Rot. Bonds3

About ethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate

ethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate (PubChem CID 21393523) has the molecular formula C7H9Cl2NO5S and a molecular weight of 290.12 g/mol. Its IUPAC name is ethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate
PubChem CID21393523
Molecular FormulaC7H9Cl2NO5S
Molecular Weight290.12 g/mol
Exact Mass288.96
IUPAC Nameethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(Cl)C(Cl)S1(=O)=O
InChIInChI=1S/C7H9Cl2NO5S/c1-2-15-4(11)3-10-7(12)5(8)6(9)16(10,13)14/h5-6H,2-3H2,1H3
InChIKeySKTFHSPZGBYLRT-UHFFFAOYSA-N
XLogP-0.11
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 58891637
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate
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ethyl 2-(3-methyl-2-oxopiperidin-1-yl)acetate
CID 104679887
ethyl 2-(5-methyl-3-oxo-4-propan-2-yl-1H-pyrazol-2-yl)acetate
CID 66022561
ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 702966
ethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate
CID 70088625
ethyl 2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)acetate
CID 62739790
ethyl 2-[4,5-bis(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate
CID 24881227
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate
CID 64592796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate?
The IUPAC name of ethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate (CID 21393523) is ethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate?
The canonical SMILES for ethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate is CCOC(=O)CN1C(=O)C(Cl)C(Cl)S1(=O)=O.
What is the InChIKey of ethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate?
The InChIKey is SKTFHSPZGBYLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2NO5S/c1-2-15-4(11)3-10-7(12)5(8)6(9)16(10,13)14/h5-6H,2-3H2,1H3.
What are the key properties of ethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate?
ethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate has a molecular weight of 290.12 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dichloro-1,1,3-trioxo-1,2-thiazolidin-2-yl)acetate is sourced from PubChem (CID 21393523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).