(E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid

C7H6FNO2S — CID 174347188

IUPAC(E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1csc(F)n1)C(=O)O
InChIInChI=1S/C7H6FNO2S/c1-4(6(10)11)2-5-3-12-7(8)9-5/h2-3H,1H3,(H,10,11)/b4-2+
InChIKeyFZBFHWGTINSNNN-DUXPYHPUSA-N
MW187.19 g/mol
LogP1.77
Rot. Bonds2

About (E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid

(E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid (PubChem CID 174347188) has the molecular formula C7H6FNO2S and a molecular weight of 187.19 g/mol. Its IUPAC name is (E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid
PubChem CID174347188
Molecular FormulaC7H6FNO2S
Molecular Weight187.19 g/mol
Exact Mass187.01
IUPAC Name(E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1csc(F)n1)C(=O)O
InChIInChI=1S/C7H6FNO2S/c1-4(6(10)11)2-5-3-12-7(8)9-5/h2-3H,1H3,(H,10,11)/b4-2+
InChIKeyFZBFHWGTINSNNN-DUXPYHPUSA-N
XLogP1.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.77
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)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid (CID 174347188) is (E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid is C/C(=C\c1csc(F)n1)C(=O)O.
What is the InChIKey of (E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid?
The InChIKey is FZBFHWGTINSNNN-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H6FNO2S/c1-4(6(10)11)2-5-3-12-7(8)9-5/h2-3H,1H3,(H,10,11)/b4-2+.
What are the key properties of (E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid?
(E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid has a molecular weight of 187.19 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 174347188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).