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

C7H6FNO2S — CID 79729359

IUPAC2-fluoro-3-(1,3-thiazol-2-yl)but-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1nccs1
InChIInChI=1S/C7H6FNO2S/c1-4(5(8)7(10)11)6-9-2-3-12-6/h2-3H,1H3,(H,10,11)
InChIKeyWOPJXPKXZPABHR-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.93
Rot. Bonds2

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

2-fluoro-3-(1,3-thiazol-2-yl)but-2-enoic acid (PubChem CID 79729359) has the molecular formula C7H6FNO2S and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-fluoro-3-(1,3-thiazol-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(1,3-thiazol-2-yl)but-2-enoic acid
PubChem CID79729359
Molecular FormulaC7H6FNO2S
Molecular Weight187.19 g/mol
Exact Mass187.01
IUPAC Name2-fluoro-3-(1,3-thiazol-2-yl)but-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1nccs1
InChIInChI=1S/C7H6FNO2S/c1-4(5(8)7(10)11)6-9-2-3-12-6/h2-3H,1H3,(H,10,11)
InChIKeyWOPJXPKXZPABHR-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
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-2-yl)but-2-enoic acid?
The IUPAC name of 2-fluoro-3-(1,3-thiazol-2-yl)but-2-enoic acid (CID 79729359) is 2-fluoro-3-(1,3-thiazol-2-yl)but-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(1,3-thiazol-2-yl)but-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(1,3-thiazol-2-yl)but-2-enoic acid is CC(=C(F)C(=O)O)c1nccs1.
What is the InChIKey of 2-fluoro-3-(1,3-thiazol-2-yl)but-2-enoic acid?
The InChIKey is WOPJXPKXZPABHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2S/c1-4(5(8)7(10)11)6-9-2-3-12-6/h2-3H,1H3,(H,10,11).
What are the key properties of 2-fluoro-3-(1,3-thiazol-2-yl)but-2-enoic acid?
2-fluoro-3-(1,3-thiazol-2-yl)but-2-enoic acid has a molecular weight of 187.19 g/mol, XLogP of 1.93, 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-2-yl)but-2-enoic acid is sourced from PubChem (CID 79729359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).