[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

C22H17N3O6S — CID 35493074

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)cs2)cc1
InChIInChI=1S/C22H17N3O6S/c1-25-20(27)15-8-5-13(9-16(15)21(25)28)23-18(26)10-31-22(29)17-11-32-19(24-17)12-3-6-14(30-2)7-4-12/h3-9,11H,10H2,1-2H3,(H,23,26)
InChIKeyTZWOFZRCEVXKOF-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.84
Rot. Bonds6

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 35493074) has the molecular formula C22H17N3O6S and a molecular weight of 451.46 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID35493074
Molecular FormulaC22H17N3O6S
Molecular Weight451.46 g/mol
Exact Mass451.08
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)cs2)cc1
InChIInChI=1S/C22H17N3O6S/c1-25-20(27)15-8-5-13(9-16(15)21(25)28)23-18(26)10-31-22(29)17-11-32-19(24-17)12-3-6-14(30-2)7-4-12/h3-9,11H,10H2,1-2H3,(H,23,26)
InChIKeyTZWOFZRCEVXKOF-UHFFFAOYSA-N
XLogP2.84
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9134946
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135003
2-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-thiazole-4-carboxamide
CID 34429840
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 32744629
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27775959
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9136069
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 32690095
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837914
[2-(4-chloroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824329
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736530
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135015

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (CID 35493074) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is COc1ccc(-c2nc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)cs2)cc1.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is TZWOFZRCEVXKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6S/c1-25-20(27)15-8-5-13(9-16(15)21(25)28)23-18(26)10-31-22(29)17-11-32-19(24-17)12-3-6-14(30-2)7-4-12/h3-9,11H,10H2,1-2H3,(H,23,26).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 451.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 35493074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).