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

C8H8FNO2S — CID 79726915

IUPAC3-(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)
InChIKeyBOWUFGKMEDNUFX-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.15
Rot. Bonds2

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

3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid (PubChem CID 79726915) has the molecular formula C8H8FNO2S and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid
PubChem CID79726915
Molecular FormulaC8H8FNO2S
Molecular Weight201.22 g/mol
Exact Mass201.03
IUPAC Name3-(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)
InChIKeyBOWUFGKMEDNUFX-UHFFFAOYSA-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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Related Compounds

(2E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 57486043
(E)-3-[4-(1-fluoroethenyl)-2-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoic acid
CID 134400205
2-Fluoro-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 79726817
(E)-3-(2-tert-butyl-1,3-thiazol-4-yl)-2-fluoroprop-2-enoic acid
CID 116083911
(E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid
CID 131480242
(E)-4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one
CID 20155914
CID 53807152
CID 53807152
1-(2,4-Dimethyl-5-thiazolyl)but-1-en-3-one
CID 54002730
(2E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 55255567
3-(2,4-Dimethylthiazol-5-yl)propenoic acid
CID 66913187
methyl (E)-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
CID 81605459
(E)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82425570

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid (CID 79726915) is 3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for 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 3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid?
The InChIKey is BOWUFGKMEDNUFX-UHFFFAOYSA-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).
What are the key properties of 3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid?
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 3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 79726915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).