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

C10H9F3N2O4S — CID 103211920

IUPAC(E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC(=O)COCC(F)(F)F)s1
InChIInChI=1S/C10H9F3N2O4S/c11-10(12,13)5-19-4-7(16)15-9-14-3-6(20-9)1-2-8(17)18/h1-3H,4-5H2,(H,17,18)(H,14,15,16)/b2-1+
InChIKeyVRQBNRHVIVBYOO-OWOJBTEDSA-N
MW310.25 g/mol
LogP1.76
Rot. Bonds6

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

(E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 103211920) has the molecular formula C10H9F3N2O4S and a molecular weight of 310.25 g/mol. Its IUPAC name is (E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID103211920
Molecular FormulaC10H9F3N2O4S
Molecular Weight310.25 g/mol
Exact Mass310.02
IUPAC Name(E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC(=O)COCC(F)(F)F)s1
InChIInChI=1S/C10H9F3N2O4S/c11-10(12,13)5-19-4-7(16)15-9-14-3-6(20-9)1-2-8(17)18/h1-3H,4-5H2,(H,17,18)(H,14,15,16)/b2-1+
InChIKeyVRQBNRHVIVBYOO-OWOJBTEDSA-N
XLogP1.76
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 103211920) is (E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(NC(=O)COCC(F)(F)F)s1.
What is the InChIKey of (E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is VRQBNRHVIVBYOO-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H9F3N2O4S/c11-10(12,13)5-19-4-7(16)15-9-14-3-6(20-9)1-2-8(17)18/h1-3H,4-5H2,(H,17,18)(H,14,15,16)/b2-1+.
What are the key properties of (E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 310.25 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 103211920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).