2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C22H16FN3O3S — CID 138467182

IUPAC2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESC#Cc1ccc2c(c1)C(=O)N(C(C(=O)Nc1nccs1)c1cc(F)ccc1OC)C2
InChIInChI=1S/C22H16FN3O3S/c1-3-13-4-5-14-12-26(21(28)16(14)10-13)19(20(27)25-22-24-8-9-30-22)17-11-15(23)6-7-18(17)29-2/h1,4-11,19H,12H2,2H3,(H,24,25,27)
InChIKeyXIPZDZJYEJKMRZ-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.61
Rot. Bonds5

About 2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 138467182) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID138467182
Molecular FormulaC22H16FN3O3S
Molecular Weight421.45 g/mol
Exact Mass421.09
IUPAC Name2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESC#Cc1ccc2c(c1)C(=O)N(C(C(=O)Nc1nccs1)c1cc(F)ccc1OC)C2
InChIInChI=1S/C22H16FN3O3S/c1-3-13-4-5-14-12-26(21(28)16(14)10-13)19(20(27)25-22-24-8-9-30-22)17-11-15(23)6-7-18(17)29-2/h1,4-11,19H,12H2,2H3,(H,24,25,27)
InChIKeyXIPZDZJYEJKMRZ-UHFFFAOYSA-N
XLogP3.61
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 138467182) is 2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is C#Cc1ccc2c(c1)C(=O)N(C(C(=O)Nc1nccs1)c1cc(F)ccc1OC)C2.
What is the InChIKey of 2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is XIPZDZJYEJKMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/c1-3-13-4-5-14-12-26(21(28)16(14)10-13)19(20(27)25-22-24-8-9-30-22)17-11-15(23)6-7-18(17)29-2/h1,4-11,19H,12H2,2H3,(H,24,25,27).
What are the key properties of 2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 421.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethynyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 138467182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).