ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

C22H21N3O5S — CID 16566717

IUPACethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)nc1-c1ccccc1
InChIInChI=1S/C22H21N3O5S/c1-2-30-21(29)18-17(13-8-4-3-5-9-13)24-22(31-18)23-16(26)12-25-19(27)14-10-6-7-11-15(14)20(25)28/h3-9,14-15H,2,10-12H2,1H3,(H,23,24,26)
InChIKeyHDQKTGLQWYPBAL-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.88
Rot. Bonds6

About ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 16566717) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID16566717
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Nameethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)nc1-c1ccccc1
InChIInChI=1S/C22H21N3O5S/c1-2-30-21(29)18-17(13-8-4-3-5-9-13)24-22(31-18)23-16(26)12-25-19(27)14-10-6-7-11-15(14)20(25)28/h3-9,14-15H,2,10-12H2,1H3,(H,23,24,26)
InChIKeyHDQKTGLQWYPBAL-UHFFFAOYSA-N
XLogP2.88
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 51513965
ethyl 2-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566775
ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110444905
ethyl 2-(cyclohexanecarbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 3417747
ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7597186
ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16575050
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7546098
ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 2325473
ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566781
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 16566717) is ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is HDQKTGLQWYPBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-2-30-21(29)18-17(13-8-4-3-5-9-13)24-22(31-18)23-16(26)12-25-19(27)14-10-6-7-11-15(14)20(25)28/h3-9,14-15H,2,10-12H2,1H3,(H,23,24,26).
What are the key properties of ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16566717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).