2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C17H11F4N3O3S — CID 135679458

IUPAC2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(/C=C/c3ccc(O)cc3)cc2C(F)(F)C(F)F)n1
InChIInChI=1S/C17H11F4N3O3S/c18-15(19)17(20,21)13-7-10(4-1-9-2-5-11(25)6-3-9)23-24(13)16-22-12(8-28-16)14(26)27/h1-8,15,25H,(H,26,27)/b4-1+
InChIKeyPERZYUWTYVHQJT-DAFODLJHSA-N
MW413.35 g/mol
LogP4.26
Rot. Bonds6

About 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 135679458) has the molecular formula C17H11F4N3O3S and a molecular weight of 413.35 g/mol. Its IUPAC name is 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID135679458
Molecular FormulaC17H11F4N3O3S
Molecular Weight413.35 g/mol
Exact Mass413.05
IUPAC Name2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(/C=C/c3ccc(O)cc3)cc2C(F)(F)C(F)F)n1
InChIInChI=1S/C17H11F4N3O3S/c18-15(19)17(20,21)13-7-10(4-1-9-2-5-11(25)6-3-9)23-24(13)16-22-12(8-28-16)14(26)27/h1-8,15,25H,(H,26,27)/b4-1+
InChIKeyPERZYUWTYVHQJT-DAFODLJHSA-N
XLogP4.26
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 135679458) is 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2nc(/C=C/c3ccc(O)cc3)cc2C(F)(F)C(F)F)n1.
What is the InChIKey of 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PERZYUWTYVHQJT-DAFODLJHSA-N. The full InChI is InChI=1S/C17H11F4N3O3S/c18-15(19)17(20,21)13-7-10(4-1-9-2-5-11(25)6-3-9)23-24(13)16-22-12(8-28-16)14(26)27/h1-8,15,25H,(H,26,27)/b4-1+.
What are the key properties of 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 413.35 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135679458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).