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

C7H4F3NO2S — CID 169460506

IUPAC3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C7H4F3NO2S/c8-7(9,10)4-3-14-5(11-4)1-2-6(12)13/h1-3H,(H,12,13)
InChIKeyAWAIHPCHOLCRBF-UHFFFAOYSA-N
MW223.17 g/mol
LogP2.26
Rot. Bonds2

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

3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid (PubChem CID 169460506) has the molecular formula C7H4F3NO2S and a molecular weight of 223.17 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid
PubChem CID169460506
Molecular FormulaC7H4F3NO2S
Molecular Weight223.17 g/mol
Exact Mass222.99
IUPAC Name3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C7H4F3NO2S/c8-7(9,10)4-3-14-5(11-4)1-2-6(12)13/h1-3H,(H,12,13)
InChIKeyAWAIHPCHOLCRBF-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid (CID 169460506) is 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid is O=C(O)C=Cc1nc(C(F)(F)F)cs1.
What is the InChIKey of 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The InChIKey is AWAIHPCHOLCRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2S/c8-7(9,10)4-3-14-5(11-4)1-2-6(12)13/h1-3H,(H,12,13).
What are the key properties of 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid?
3-[4-(trifluoromethyl)-1,3-thiazol-2-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 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 169460506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).