(E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid

C11H11F3N2O4S — CID 103211921

IUPAC(E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC(=O)CCOCC(F)(F)F)s1
InChIInChI=1S/C11H11F3N2O4S/c12-11(13,14)6-20-4-3-8(17)16-10-15-5-7(21-10)1-2-9(18)19/h1-2,5H,3-4,6H2,(H,18,19)(H,15,16,17)/b2-1+
InChIKeyRUEZIROSKZMLMK-OWOJBTEDSA-N
MW324.28 g/mol
LogP2.15
Rot. Bonds7

About (E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 103211921) has the molecular formula C11H11F3N2O4S and a molecular weight of 324.28 g/mol. Its IUPAC name is (E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID103211921
Molecular FormulaC11H11F3N2O4S
Molecular Weight324.28 g/mol
Exact Mass324.04
IUPAC Name(E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC(=O)CCOCC(F)(F)F)s1
InChIInChI=1S/C11H11F3N2O4S/c12-11(13,14)6-20-4-3-8(17)16-10-15-5-7(21-10)1-2-9(18)19/h1-2,5H,3-4,6H2,(H,18,19)(H,15,16,17)/b2-1+
InChIKeyRUEZIROSKZMLMK-OWOJBTEDSA-N
XLogP2.15
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 103211921) is (E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(NC(=O)CCOCC(F)(F)F)s1.
What is the InChIKey of (E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is RUEZIROSKZMLMK-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H11F3N2O4S/c12-11(13,14)6-20-4-3-8(17)16-10-15-5-7(21-10)1-2-9(18)19/h1-2,5H,3-4,6H2,(H,18,19)(H,15,16,17)/b2-1+.
What are the key properties of (E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 324.28 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 103211921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).