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

C7H6FNO2S — CID 22339184

IUPAC(E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
SMILESCc1nc(/C=C(/F)C(=O)O)cs1
InChIInChI=1S/C7H6FNO2S/c1-4-9-5(3-12-4)2-6(8)7(10)11/h2-3H,1H3,(H,10,11)/b6-2+
InChIKeyGQOYVKMVSXJSTN-QHHAFSJGSA-N
MW187.19 g/mol
LogP1.85
Rot. Bonds2

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

(E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid (PubChem CID 22339184) has the molecular formula C7H6FNO2S and a molecular weight of 187.19 g/mol. Its IUPAC name is (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
PubChem CID22339184
Molecular FormulaC7H6FNO2S
Molecular Weight187.19 g/mol
Exact Mass187.01
IUPAC Name(E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
SMILESCc1nc(/C=C(/F)C(=O)O)cs1
InChIInChI=1S/C7H6FNO2S/c1-4-9-5(3-12-4)2-6(8)7(10)11/h2-3H,1H3,(H,10,11)/b6-2+
InChIKeyGQOYVKMVSXJSTN-QHHAFSJGSA-N
XLogP1.85
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 ≤ 51.85
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-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid (CID 22339184) is (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid is Cc1nc(/C=C(/F)C(=O)O)cs1.
What is the InChIKey of (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
The InChIKey is GQOYVKMVSXJSTN-QHHAFSJGSA-N. The full InChI is InChI=1S/C7H6FNO2S/c1-4-9-5(3-12-4)2-6(8)7(10)11/h2-3H,1H3,(H,10,11)/b6-2+.
What are the key properties of (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
(E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid has a molecular weight of 187.19 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 22339184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).