(E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid

C8H6F3NO2S — CID 69080428

IUPAC(E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESC/C(=C\c1csc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C8H6F3NO2S/c1-4(6(13)14)2-5-3-15-7(12-5)8(9,10)11/h2-3H,1H3,(H,13,14)/b4-2+
InChIKeyZNYYDQAVXODKTM-DUXPYHPUSA-N
MW237.20 g/mol
LogP2.65
Rot. Bonds2

About (E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid

(E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 69080428) has the molecular formula C8H6F3NO2S and a molecular weight of 237.20 g/mol. Its IUPAC name is (E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID69080428
Molecular FormulaC8H6F3NO2S
Molecular Weight237.20 g/mol
Exact Mass237.01
IUPAC Name(E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESC/C(=C\c1csc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C8H6F3NO2S/c1-4(6(13)14)2-5-3-15-7(12-5)8(9,10)11/h2-3H,1H3,(H,13,14)/b4-2+
InChIKeyZNYYDQAVXODKTM-DUXPYHPUSA-N
XLogP2.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid (CID 69080428) is (E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid is C/C(=C\c1csc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is ZNYYDQAVXODKTM-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H6F3NO2S/c1-4(6(13)14)2-5-3-15-7(12-5)8(9,10)11/h2-3H,1H3,(H,13,14)/b4-2+.
What are the key properties of (E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
(E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 237.20 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 69080428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).