diethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate

C11H12F3NO4S — CID 106784028

IUPACdiethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C11H12F3NO4S/c1-3-18-8(16)7(9(17)19-4-2)6-5-15-10(20-6)11(12,13)14/h5,7H,3-4H2,1-2H3
InChIKeyVZFVRQDPIGJTNY-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.37
Rot. Bonds5

About diethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate

diethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate (PubChem CID 106784028) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is diethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate
PubChem CID106784028
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Namediethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C11H12F3NO4S/c1-3-18-8(16)7(9(17)19-4-2)6-5-15-10(20-6)11(12,13)14/h5,7H,3-4H2,1-2H3
InChIKeyVZFVRQDPIGJTNY-UHFFFAOYSA-N
XLogP2.37
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(2-chloro-1,3-thiazol-5-yl)-2,2-difluoroacetate
CID 170912876
Ethyl 2-(thiazol-5-yl)acetate
CID 20358489
Ethyl (2-propyl-1,3-thiazol-5-yl)acetate
CID 54320013
Ethyl [2-(methylsulfanyl)-1,3-thiazol-5-yl]acetate
CID 71426524
Ethyl 2,2-difluoro-2-(1,3-thiazol-5-yl)acetate
CID 140207168
Ethyl (2-ethoxy-1,3-thiazol-5-yl)acetate
CID 71426523
Methyl [2-(trifluoromethyl)-1,3-thiazol-5-YL]acetate
CID 72214631
2-[2-(Fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84771016
2-[2-(2-Fluoropropan-2-yl)-1,3-thiazol-5-yl]acetic acid
CID 84777178
2-[2-(1,1-Difluoroethyl)-1,3-thiazol-5-yl]acetic acid
CID 84779361
2-[2-(Difluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84779362
2-[2-(2-Fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid
CID 84785231

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate?
The IUPAC name of diethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate (CID 106784028) is diethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate?
The canonical SMILES for diethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate is CCOC(=O)C(C(=O)OCC)c1cnc(C(F)(F)F)s1.
What is the InChIKey of diethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate?
The InChIKey is VZFVRQDPIGJTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-3-18-8(16)7(9(17)19-4-2)6-5-15-10(20-6)11(12,13)14/h5,7H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate?
diethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate has a molecular weight of 311.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanedioate is sourced from PubChem (CID 106784028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).