prop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C9H8F3NO2S — CID 67817606

IUPACprop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(C)nc1C(F)(F)F
InChIInChI=1S/C9H8F3NO2S/c1-3-4-15-8(14)6-7(9(10,11)12)13-5(2)16-6/h3H,1,4H2,2H3
InChIKeyKHYBJHWECMKHIR-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.81
Rot. Bonds3

About prop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

prop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 67817606) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is prop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID67817606
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Nameprop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(C)nc1C(F)(F)F
InChIInChI=1S/C9H8F3NO2S/c1-3-4-15-8(14)6-7(9(10,11)12)13-5(2)16-6/h3H,1,4H2,2H3
InChIKeyKHYBJHWECMKHIR-UHFFFAOYSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 67817606) is prop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(C)nc1C(F)(F)F.
What is the InChIKey of prop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is KHYBJHWECMKHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c1-3-4-15-8(14)6-7(9(10,11)12)13-5(2)16-6/h3H,1,4H2,2H3.
What are the key properties of prop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 251.23 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 67817606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).