2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C26H17FN4O3S — CID 137353176

IUPAC2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(C#Cc3cccnc3)cc2C1=O
InChIInChI=1S/C26H17FN4O3S/c27-19-7-8-22(32)21(13-19)23(24(33)30-26-29-10-11-35-26)31-15-18-6-5-16(12-20(18)25(31)34)3-4-17-2-1-9-28-14-17/h1-2,5-14,23,32H,15H2,(H,29,30,33)
InChIKeyGZYIEUWYGBDRBU-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.12
Rot. Bonds4

About 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 137353176) has the molecular formula C26H17FN4O3S and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID137353176
Molecular FormulaC26H17FN4O3S
Molecular Weight484.51 g/mol
Exact Mass484.10
IUPAC Name2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(C#Cc3cccnc3)cc2C1=O
InChIInChI=1S/C26H17FN4O3S/c27-19-7-8-22(32)21(13-19)23(24(33)30-26-29-10-11-35-26)31-15-18-6-5-16(12-20(18)25(31)34)3-4-17-2-1-9-28-14-17/h1-2,5-14,23,32H,15H2,(H,29,30,33)
InChIKeyGZYIEUWYGBDRBU-UHFFFAOYSA-N
XLogP4.12
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 137353176) is 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(C#Cc3cccnc3)cc2C1=O.
What is the InChIKey of 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is GZYIEUWYGBDRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN4O3S/c27-19-7-8-22(32)21(13-19)23(24(33)30-26-29-10-11-35-26)31-15-18-6-5-16(12-20(18)25(31)34)3-4-17-2-1-9-28-14-17/h1-2,5-14,23,32H,15H2,(H,29,30,33).
What are the key properties of 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 484.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 137353176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).