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

C6H4FNO2S — CID 170439045

IUPAC(E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C(F)=C\c1nccs1
InChIInChI=1S/C6H4FNO2S/c7-4(6(9)10)3-5-8-1-2-11-5/h1-3H,(H,9,10)/b4-3+
InChIKeyDJLXVQFBPDQFML-ONEGZZNKSA-N
MW173.17 g/mol
LogP1.54
Rot. Bonds2

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

(E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid (PubChem CID 170439045) has the molecular formula C6H4FNO2S and a molecular weight of 173.17 g/mol. Its IUPAC name is (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid
PubChem CID170439045
Molecular FormulaC6H4FNO2S
Molecular Weight173.17 g/mol
Exact Mass172.99
IUPAC Name(E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C(F)=C\c1nccs1
InChIInChI=1S/C6H4FNO2S/c7-4(6(9)10)3-5-8-1-2-11-5/h1-3H,(H,9,10)/b4-3+
InChIKeyDJLXVQFBPDQFML-ONEGZZNKSA-N
XLogP1.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.54
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-(1,3-thiazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid (CID 170439045) is (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid is O=C(O)/C(F)=C\c1nccs1.
What is the InChIKey of (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid?
The InChIKey is DJLXVQFBPDQFML-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H4FNO2S/c7-4(6(9)10)3-5-8-1-2-11-5/h1-3H,(H,9,10)/b4-3+.
What are the key properties of (E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid?
(E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid has a molecular weight of 173.17 g/mol, XLogP of 1.54, 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-(1,3-thiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 170439045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).