methyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate

C18H14F3N3O5S2 — CID 173296159

IUPACmethyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(C=C(Cc2ncc[nH]2)c2nccs2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H14F3N3O5S2/c1-28-17(25)13-3-2-11(9-14(13)29-31(26,27)18(19,20)21)8-12(16-24-6-7-30-16)10-15-22-4-5-23-15/h2-9H,10H2,1H3,(H,22,23)
InChIKeyPGYNVNMJOWZMGM-UHFFFAOYSA-N
MW473.45 g/mol
LogP3.66
Rot. Bonds7

About methyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate

methyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 173296159) has the molecular formula C18H14F3N3O5S2 and a molecular weight of 473.45 g/mol. Its IUPAC name is methyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID173296159
Molecular FormulaC18H14F3N3O5S2
Molecular Weight473.45 g/mol
Exact Mass473.03
IUPAC Namemethyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(C=C(Cc2ncc[nH]2)c2nccs2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H14F3N3O5S2/c1-28-17(25)13-3-2-11(9-14(13)29-31(26,27)18(19,20)21)8-12(16-24-6-7-30-16)10-15-22-4-5-23-15/h2-9H,10H2,1H3,(H,22,23)
InChIKeyPGYNVNMJOWZMGM-UHFFFAOYSA-N
XLogP3.66
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate (CID 173296159) is methyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(C=C(Cc2ncc[nH]2)c2nccs2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is PGYNVNMJOWZMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5S2/c1-28-17(25)13-3-2-11(9-14(13)29-31(26,27)18(19,20)21)8-12(16-24-6-7-30-16)10-15-22-4-5-23-15/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of methyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate?
methyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 473.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 173296159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).