(2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate

C16H16F3NO3S — CID 55562494

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCCc1nc(COC(=O)c2ccc(COCC(F)(F)F)cc2)cs1
InChIInChI=1S/C16H16F3NO3S/c1-2-14-20-13(9-24-14)8-23-15(21)12-5-3-11(4-6-12)7-22-10-16(17,18)19/h3-6,9H,2,7-8,10H2,1H3
InChIKeyUTYBSERAURNPFF-UHFFFAOYSA-N
MW359.37 g/mol
LogP4.14
Rot. Bonds7

About (2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate

(2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate (PubChem CID 55562494) has the molecular formula C16H16F3NO3S and a molecular weight of 359.37 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate
PubChem CID55562494
Molecular FormulaC16H16F3NO3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCCc1nc(COC(=O)c2ccc(COCC(F)(F)F)cc2)cs1
InChIInChI=1S/C16H16F3NO3S/c1-2-14-20-13(9-24-14)8-23-15(21)12-5-3-11(4-6-12)7-22-10-16(17,18)19/h3-6,9H,2,7-8,10H2,1H3
InChIKeyUTYBSERAURNPFF-UHFFFAOYSA-N
XLogP4.14
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate (CID 55562494) is (2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate is CCc1nc(COC(=O)c2ccc(COCC(F)(F)F)cc2)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The InChIKey is UTYBSERAURNPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3S/c1-2-14-20-13(9-24-14)8-23-15(21)12-5-3-11(4-6-12)7-22-10-16(17,18)19/h3-6,9H,2,7-8,10H2,1H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
(2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate has a molecular weight of 359.37 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate is sourced from PubChem (CID 55562494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).