(2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate

C13H11F3N2O2S — CID 57379730

IUPAC(2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate
SMILESNc1nc(COC(=O)Cc2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)9-3-1-2-8(4-9)5-11(19)20-6-10-7-21-12(17)18-10/h1-4,7H,5-6H2,(H2,17,18)
InChIKeyDQFPQKKBNWDDEC-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.03
Rot. Bonds4

About (2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate

(2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 57379730) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID57379730
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name(2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate
SMILESNc1nc(COC(=O)Cc2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)9-3-1-2-8(4-9)5-11(19)20-6-10-7-21-12(17)18-10/h1-4,7H,5-6H2,(H2,17,18)
InChIKeyDQFPQKKBNWDDEC-UHFFFAOYSA-N
XLogP3.03
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of (2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate (CID 57379730) is (2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for (2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for (2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate is Nc1nc(COC(=O)Cc2cccc(C(F)(F)F)c2)cs1.
What is the InChIKey of (2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is DQFPQKKBNWDDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)9-3-1-2-8(4-9)5-11(19)20-6-10-7-21-12(17)18-10/h1-4,7H,5-6H2,(H2,17,18).
What are the key properties of (2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate?
(2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 316.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-thiazol-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 57379730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).