(2-amino-1,3-thiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate

C12H8F4N2O2S — CID 57379732

IUPAC(2-amino-1,3-thiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate
SMILESNc1nc(COC(=O)c2cc(F)cc(C(F)(F)F)c2)cs1
InChIInChI=1S/C12H8F4N2O2S/c13-8-2-6(1-7(3-8)12(14,15)16)10(19)20-4-9-5-21-11(17)18-9/h1-3,5H,4H2,(H2,17,18)
InChIKeyKRTCZGOYLRVMOA-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.24
Rot. Bonds3

About (2-amino-1,3-thiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate

(2-amino-1,3-thiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 57379732) has the molecular formula C12H8F4N2O2S and a molecular weight of 320.27 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate
PubChem CID57379732
Molecular FormulaC12H8F4N2O2S
Molecular Weight320.27 g/mol
Exact Mass320.02
IUPAC Name(2-amino-1,3-thiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate
SMILESNc1nc(COC(=O)c2cc(F)cc(C(F)(F)F)c2)cs1
InChIInChI=1S/C12H8F4N2O2S/c13-8-2-6(1-7(3-8)12(14,15)16)10(19)20-4-9-5-21-11(17)18-9/h1-3,5H,4H2,(H2,17,18)
InChIKeyKRTCZGOYLRVMOA-UHFFFAOYSA-N
XLogP3.24
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.24
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 3-fluoro-5-(trifluoromethyl)benzoate?
The IUPAC name of (2-amino-1,3-thiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate (CID 57379732) is (2-amino-1,3-thiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for (2-amino-1,3-thiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate?
The canonical SMILES for (2-amino-1,3-thiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate is Nc1nc(COC(=O)c2cc(F)cc(C(F)(F)F)c2)cs1.
What is the InChIKey of (2-amino-1,3-thiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is KRTCZGOYLRVMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O2S/c13-8-2-6(1-7(3-8)12(14,15)16)10(19)20-4-9-5-21-11(17)18-9/h1-3,5H,4H2,(H2,17,18).
What are the key properties of (2-amino-1,3-thiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate?
(2-amino-1,3-thiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate has a molecular weight of 320.27 g/mol, XLogP of 3.24, 3 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 3-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 57379732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).