methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate

C16H12F3N3O4S — CID 3610538

IUPACmethyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
SMILESCOC(=O)C=C1SC(N2N=C(c3ccccc3)CC2(O)C(F)(F)F)=NC1=O
InChIInChI=1S/C16H12F3N3O4S/c1-26-12(23)7-11-13(24)20-14(27-11)22-15(25,16(17,18)19)8-10(21-22)9-5-3-2-4-6-9/h2-7,25H,8H2,1H3
InChIKeyWGUULRUXHQIXMI-UHFFFAOYSA-N
MW399.35 g/mol
LogP2.03
Rot. Bonds2

About methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate

methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate (PubChem CID 3610538) has the molecular formula C16H12F3N3O4S and a molecular weight of 399.35 g/mol. Its IUPAC name is methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
PubChem CID3610538
Molecular FormulaC16H12F3N3O4S
Molecular Weight399.35 g/mol
Exact Mass399.05
IUPAC Namemethyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
SMILESCOC(=O)C=C1SC(N2N=C(c3ccccc3)CC2(O)C(F)(F)F)=NC1=O
InChIInChI=1S/C16H12F3N3O4S/c1-26-12(23)7-11-13(24)20-14(27-11)22-15(25,16(17,18)19)8-10(21-22)9-5-3-2-4-6-9/h2-7,25H,8H2,1H3
InChIKeyWGUULRUXHQIXMI-UHFFFAOYSA-N
XLogP2.03
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate?
The IUPAC name of methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate (CID 3610538) is methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate.
What is the SMILES notation for methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate?
The canonical SMILES for methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate is COC(=O)C=C1SC(N2N=C(c3ccccc3)CC2(O)C(F)(F)F)=NC1=O.
What is the InChIKey of methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate?
The InChIKey is WGUULRUXHQIXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4S/c1-26-12(23)7-11-13(24)20-14(27-11)22-15(25,16(17,18)19)8-10(21-22)9-5-3-2-4-6-9/h2-7,25H,8H2,1H3.
What are the key properties of methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate?
methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate has a molecular weight of 399.35 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate is sourced from PubChem (CID 3610538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).