(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid

C8H8FNO2S — CID 131480242

IUPAC(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid
SMILESCc1nc(C)c(/C=C(/F)C(=O)O)s1
InChIInChI=1S/C8H8FNO2S/c1-4-7(13-5(2)10-4)3-6(9)8(11)12/h3H,1-2H3,(H,11,12)/b6-3+
InChIKeyBOWUFGKMEDNUFX-ZZXKWVIFSA-N
MW201.22 g/mol
LogP2.15
Rot. Bonds2

About (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid

(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid (PubChem CID 131480242) has the molecular formula C8H8FNO2S and a molecular weight of 201.22 g/mol. Its IUPAC name is (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid
PubChem CID131480242
Molecular FormulaC8H8FNO2S
Molecular Weight201.22 g/mol
Exact Mass201.03
IUPAC Name(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid
SMILESCc1nc(C)c(/C=C(/F)C(=O)O)s1
InChIInChI=1S/C8H8FNO2S/c1-4-7(13-5(2)10-4)3-6(9)8(11)12/h3H,1-2H3,(H,11,12)/b6-3+
InChIKeyBOWUFGKMEDNUFX-ZZXKWVIFSA-N
XLogP2.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.15
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)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid?
The IUPAC name of (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid (CID 131480242) is (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid is Cc1nc(C)c(/C=C(/F)C(=O)O)s1.
What is the InChIKey of (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid?
The InChIKey is BOWUFGKMEDNUFX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H8FNO2S/c1-4-7(13-5(2)10-4)3-6(9)8(11)12/h3H,1-2H3,(H,11,12)/b6-3+.
What are the key properties of (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid?
(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid has a molecular weight of 201.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 131480242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).