1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate

C6H4F3NO2S — CID 87921824

IUPAC1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1cncs1)C(F)(F)F
InChIInChI=1S/C6H4F3NO2S/c7-6(8,9)5(11)12-2-4-1-10-3-13-4/h1,3H,2H2
InChIKeyZVQGDEHTHUXVCF-UHFFFAOYSA-N
MW211.16 g/mol
LogP1.75
Rot. Bonds2

About 1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate

1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate (PubChem CID 87921824) has the molecular formula C6H4F3NO2S and a molecular weight of 211.16 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate
PubChem CID87921824
Molecular FormulaC6H4F3NO2S
Molecular Weight211.16 g/mol
Exact Mass210.99
IUPAC Name1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1cncs1)C(F)(F)F
InChIInChI=1S/C6H4F3NO2S/c7-6(8,9)5(11)12-2-4-1-10-3-13-4/h1,3H,2H2
InChIKeyZVQGDEHTHUXVCF-UHFFFAOYSA-N
XLogP1.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl thiazole-5-carboxylate
CID 459108
Methyl 1,3-thiazole-5-carboxylate
CID 331117
Ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 15171126
Ethyl 1,3-thiazole-5-carboxylate hydrochloride
CID 137698902
Methyl 2-fluoro-1,3-thiazole-5-carboxylate
CID 130865665
Thiazol-5-ylmethyl carbamate
CID 18759075
5-Thiazolemethanol, 5-acetate
CID 59090893
Fluoromethyl 1,3-thiazole-5-carboxylate
CID 23322372
CID 58450266
CID 58450266
1,3-Thiazol-5-ylmethyl carbamate;2,2,2-trifluoroacetic acid
CID 69304349
Methyl 2-(2,2,2-trifluoroethoxy)thiazole-5-carboxylate
CID 117839785
Methyl 2-(difluoromethyl)thiazole-5-carboxylate
CID 132091114

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate (CID 87921824) is 1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate is O=C(OCc1cncs1)C(F)(F)F.
What is the InChIKey of 1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate?
The InChIKey is ZVQGDEHTHUXVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2S/c7-6(8,9)5(11)12-2-4-1-10-3-13-4/h1,3H,2H2.
What are the key properties of 1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate?
1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate has a molecular weight of 211.16 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87921824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).