(2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trifluorobenzoate

C11H7F3N2O2S — CID 57379965

IUPAC(2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trifluorobenzoate
SMILESNc1nc(COC(=O)c2c(F)cc(F)cc2F)cs1
InChIInChI=1S/C11H7F3N2O2S/c12-5-1-7(13)9(8(14)2-5)10(17)18-3-6-4-19-11(15)16-6/h1-2,4H,3H2,(H2,15,16)
InChIKeyIKRVQFVXCBXBJB-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.50
Rot. Bonds3

About (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trifluorobenzoate

(2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trifluorobenzoate (PubChem CID 57379965) has the molecular formula C11H7F3N2O2S and a molecular weight of 288.25 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trifluorobenzoate.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trifluorobenzoate
PubChem CID57379965
Molecular FormulaC11H7F3N2O2S
Molecular Weight288.25 g/mol
Exact Mass288.02
IUPAC Name(2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trifluorobenzoate
SMILESNc1nc(COC(=O)c2c(F)cc(F)cc2F)cs1
InChIInChI=1S/C11H7F3N2O2S/c12-5-1-7(13)9(8(14)2-5)10(17)18-3-6-4-19-11(15)16-6/h1-2,4H,3H2,(H2,15,16)
InChIKeyIKRVQFVXCBXBJB-UHFFFAOYSA-N
XLogP2.50
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.50
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 2,4,6-trifluorobenzoate?
The IUPAC name of (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trifluorobenzoate (CID 57379965) is (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trifluorobenzoate.
What is the SMILES notation for (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trifluorobenzoate?
The canonical SMILES for (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trifluorobenzoate is Nc1nc(COC(=O)c2c(F)cc(F)cc2F)cs1.
What is the InChIKey of (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trifluorobenzoate?
The InChIKey is IKRVQFVXCBXBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2S/c12-5-1-7(13)9(8(14)2-5)10(17)18-3-6-4-19-11(15)16-6/h1-2,4H,3H2,(H2,15,16).
What are the key properties of (2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trifluorobenzoate?
(2-amino-1,3-thiazol-4-yl)methyl 2,4,6-trifluorobenzoate has a molecular weight of 288.25 g/mol, XLogP of 2.50, 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 2,4,6-trifluorobenzoate is sourced from PubChem (CID 57379965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).