ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate

C10H10Cl3NO5S — CID 10594849

IUPACethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COC(=O)OCC(Cl)(Cl)Cl)n1
InChIInChI=1S/C10H10Cl3NO5S/c1-2-17-8(15)6-4-20-7(14-6)3-18-9(16)19-5-10(11,12)13/h4H,2-3,5H2,1H3
InChIKeyXFOMBEWOZZBURU-UHFFFAOYSA-N
MW362.62 g/mol
LogP3.34
Rot. Bonds5

About ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate

ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate (PubChem CID 10594849) has the molecular formula C10H10Cl3NO5S and a molecular weight of 362.62 g/mol. Its IUPAC name is ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate
PubChem CID10594849
Molecular FormulaC10H10Cl3NO5S
Molecular Weight362.62 g/mol
Exact Mass360.93
IUPAC Nameethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COC(=O)OCC(Cl)(Cl)Cl)n1
InChIInChI=1S/C10H10Cl3NO5S/c1-2-17-8(15)6-4-20-7(14-6)3-18-9(16)19-5-10(11,12)13/h4H,2-3,5H2,1H3
InChIKeyXFOMBEWOZZBURU-UHFFFAOYSA-N
XLogP3.34
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.62
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate
CID 103473342
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062
ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507
ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate
CID 67114340
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
2,2-dimethylbutyl 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 71987431
ethyl 2-[[3-hydroxypropyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 126802381
ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate
CID 126797094
ethyl 2-[[tert-butyl(2-chloropropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768162
ethyl 2-ethynyl-1,3-thiazole-4-carboxylate;rubidium(1+)
CID 59110522
ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate
CID 2821817

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate (CID 10594849) is ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(COC(=O)OCC(Cl)(Cl)Cl)n1.
What is the InChIKey of ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is XFOMBEWOZZBURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3NO5S/c1-2-17-8(15)6-4-20-7(14-6)3-18-9(16)19-5-10(11,12)13/h4H,2-3,5H2,1H3.
What are the key properties of ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 362.62 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10594849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).