3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid

C10H13FN2O2S — CID 79726566

IUPAC3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid
SMILESCCN(CC)c1ncc(C=C(F)C(=O)O)s1
InChIInChI=1S/C10H13FN2O2S/c1-3-13(4-2)10-12-6-7(16-10)5-8(11)9(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyILKWFAZKWYAXRW-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.38
Rot. Bonds5

About 3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid

3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid (PubChem CID 79726566) has the molecular formula C10H13FN2O2S and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid
PubChem CID79726566
Molecular FormulaC10H13FN2O2S
Molecular Weight244.29 g/mol
Exact Mass244.07
IUPAC Name3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid
SMILESCCN(CC)c1ncc(C=C(F)C(=O)O)s1
InChIInChI=1S/C10H13FN2O2S/c1-3-13(4-2)10-12-6-7(16-10)5-8(11)9(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyILKWFAZKWYAXRW-UHFFFAOYSA-N
XLogP2.38
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid (CID 79726566) is 3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid is CCN(CC)c1ncc(C=C(F)C(=O)O)s1.
What is the InChIKey of 3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid?
The InChIKey is ILKWFAZKWYAXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2S/c1-3-13(4-2)10-12-6-7(16-10)5-8(11)9(14)15/h5-6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid?
3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 79726566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).