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

C6H4FNO2S — CID 104863025

IUPAC2-fluoro-3-(1,3-thiazol-4-yl)prop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cscn1
InChIInChI=1S/C6H4FNO2S/c7-5(6(9)10)1-4-2-11-3-8-4/h1-3H,(H,9,10)
InChIKeyDPOHWIONPAHURH-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.54
Rot. Bonds2

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

2-fluoro-3-(1,3-thiazol-4-yl)prop-2-enoic acid (PubChem CID 104863025) has the molecular formula C6H4FNO2S and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-fluoro-3-(1,3-thiazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(1,3-thiazol-4-yl)prop-2-enoic acid
PubChem CID104863025
Molecular FormulaC6H4FNO2S
Molecular Weight173.17 g/mol
Exact Mass172.99
IUPAC Name2-fluoro-3-(1,3-thiazol-4-yl)prop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cscn1
InChIInChI=1S/C6H4FNO2S/c7-5(6(9)10)1-4-2-11-3-8-4/h1-3H,(H,9,10)
InChIKeyDPOHWIONPAHURH-UHFFFAOYSA-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 2-fluoro-3-(1,3-thiazol-4-yl)prop-2-enoic acid?
The IUPAC name of 2-fluoro-3-(1,3-thiazol-4-yl)prop-2-enoic acid (CID 104863025) is 2-fluoro-3-(1,3-thiazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(1,3-thiazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(1,3-thiazol-4-yl)prop-2-enoic acid is O=C(O)C(F)=Cc1cscn1.
What is the InChIKey of 2-fluoro-3-(1,3-thiazol-4-yl)prop-2-enoic acid?
The InChIKey is DPOHWIONPAHURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FNO2S/c7-5(6(9)10)1-4-2-11-3-8-4/h1-3H,(H,9,10).
What are the key properties of 2-fluoro-3-(1,3-thiazol-4-yl)prop-2-enoic acid?
2-fluoro-3-(1,3-thiazol-4-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 2-fluoro-3-(1,3-thiazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 104863025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).