(E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid

C7H4F3NO2S — CID 15056269

IUPAC(E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(C(F)(F)F)n1
InChIInChI=1S/C7H4F3NO2S/c8-7(9,10)6-11-4(3-14-6)1-2-5(12)13/h1-3H,(H,12,13)/b2-1+
InChIKeyVKKIWCSNTQJRHW-OWOJBTEDSA-N
MW223.17 g/mol
LogP2.26
Rot. Bonds2

About (E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid

(E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 15056269) has the molecular formula C7H4F3NO2S and a molecular weight of 223.17 g/mol. Its IUPAC name is (E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID15056269
Molecular FormulaC7H4F3NO2S
Molecular Weight223.17 g/mol
Exact Mass222.99
IUPAC Name(E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(C(F)(F)F)n1
InChIInChI=1S/C7H4F3NO2S/c8-7(9,10)6-11-4(3-14-6)1-2-5(12)13/h1-3H,(H,12,13)/b2-1+
InChIKeyVKKIWCSNTQJRHW-OWOJBTEDSA-N
XLogP2.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl (E)-3-(2-ethynylthiazol-4-yl)acrylate
CID 168271914
(2E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid
CID 15056272
(2E)-3-(2-Methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 16227549
3-(4-Methyl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 83752563
3-(4-Thiazolyl)acrylic acid
CID 57367872
ethyl (Z)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 15460609
Ethyl 2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57191072
methyl (Z)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 59086204
(E)-2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 69080428
2-Methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 69080433
ethyl (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 69362897
Methyl 2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 72512038

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid (CID 15056269) is (E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1csc(C(F)(F)F)n1.
What is the InChIKey of (E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is VKKIWCSNTQJRHW-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H4F3NO2S/c8-7(9,10)6-11-4(3-14-6)1-2-5(12)13/h1-3H,(H,12,13)/b2-1+.
What are the key properties of (E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
(E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 223.17 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 15056269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).