methyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate

C8H6F3NO2S — CID 169479021

IUPACmethyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C8H6F3NO2S/c1-14-7(13)3-2-6-12-5(4-15-6)8(9,10)11/h2-4H,1H3
InChIKeyAVUVKIVJHLEJJB-UHFFFAOYSA-N
MW237.20 g/mol
LogP2.35
Rot. Bonds2

About methyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate

methyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate (PubChem CID 169479021) has the molecular formula C8H6F3NO2S and a molecular weight of 237.20 g/mol. Its IUPAC name is methyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate
PubChem CID169479021
Molecular FormulaC8H6F3NO2S
Molecular Weight237.20 g/mol
Exact Mass237.01
IUPAC Namemethyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C8H6F3NO2S/c1-14-7(13)3-2-6-12-5(4-15-6)8(9,10)11/h2-4H,1H3
InChIKeyAVUVKIVJHLEJJB-UHFFFAOYSA-N
XLogP2.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 52.35
H-Bond Donors ≤ 50
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 methyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate (CID 169479021) is methyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate is COC(=O)C=Cc1nc(C(F)(F)F)cs1.
What is the InChIKey of methyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate?
The InChIKey is AVUVKIVJHLEJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2S/c1-14-7(13)3-2-6-12-5(4-15-6)8(9,10)11/h2-4H,1H3.
What are the key properties of methyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate?
methyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate has a molecular weight of 237.20 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enoate is sourced from PubChem (CID 169479021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).