[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate

C22H18N2O4S — CID 40746831

IUPAC[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCCc1ccc(-c2nc(COC(=O)CN3C(=O)c4ccccc4C3=O)cs2)cc1
InChIInChI=1S/C22H18N2O4S/c1-2-14-7-9-15(10-8-14)20-23-16(13-29-20)12-28-19(25)11-24-21(26)17-5-3-4-6-18(17)22(24)27/h3-10,13H,2,11-12H2,1H3
InChIKeyVAAYXKBKJKDIJR-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.71
Rot. Bonds6

About [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate

[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 40746831) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID40746831
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCCc1ccc(-c2nc(COC(=O)CN3C(=O)c4ccccc4C3=O)cs2)cc1
InChIInChI=1S/C22H18N2O4S/c1-2-14-7-9-15(10-8-14)20-23-16(13-29-20)12-28-19(25)11-24-21(26)17-5-3-4-6-18(17)22(24)27/h3-10,13H,2,11-12H2,1H3
InChIKeyVAAYXKBKJKDIJR-UHFFFAOYSA-N
XLogP3.71
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 30043651
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603241
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691141
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46627260
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
CID 40747613
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735177
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630608
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 55322934
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
CID 42982442
[2-(N-methylanilino)-2-oxoethyl] 2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetate
CID 8609749
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 47094202

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate (CID 40746831) is [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate is CCc1ccc(-c2nc(COC(=O)CN3C(=O)c4ccccc4C3=O)cs2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is VAAYXKBKJKDIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-2-14-7-9-15(10-8-14)20-23-16(13-29-20)12-28-19(25)11-24-21(26)17-5-3-4-6-18(17)22(24)27/h3-10,13H,2,11-12H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 406.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 40746831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).