[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C26H23N3O5S — CID 16510636

IUPAC[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCc3csc(N(C(C)=O)c4ccccc4CC)n3)cc2C1=O
InChIInChI=1S/C26H23N3O5S/c1-4-12-28-23(31)20-11-10-18(13-21(20)24(28)32)25(33)34-14-19-15-35-26(27-19)29(16(3)30)22-9-7-6-8-17(22)5-2/h4,6-11,13,15H,1,5,12,14H2,2-3H3
InChIKeyDADOKYYDAPEMQW-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.53
Rot. Bonds8

About [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 16510636) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID16510636
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCc3csc(N(C(C)=O)c4ccccc4CC)n3)cc2C1=O
InChIInChI=1S/C26H23N3O5S/c1-4-12-28-23(31)20-11-10-18(13-21(20)24(28)32)25(33)34-14-19-15-35-26(27-19)29(16(3)30)22-9-7-6-8-17(22)5-2/h4,6-11,13,15H,1,5,12,14H2,2-3H3
InChIKeyDADOKYYDAPEMQW-UHFFFAOYSA-N
XLogP4.53
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
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-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate
CID 16527883
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 4-propan-2-ylbenzoate
CID 7969107
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 7813926
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359861
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxy-5-methylbenzoate
CID 18089263
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate
CID 16523844
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-methylfuran-3-carboxylate
CID 8969978
N-[4-[[4-(4-cyanophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 38902175
(5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2639458
[2-(2,6-diethylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359875
(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489718

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 16510636) is [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCc3csc(N(C(C)=O)c4ccccc4CC)n3)cc2C1=O.
What is the InChIKey of [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is DADOKYYDAPEMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-4-12-28-23(31)20-11-10-18(13-21(20)24(28)32)25(33)34-14-19-15-35-26(27-19)29(16(3)30)22-9-7-6-8-17(22)5-2/h4,6-11,13,15H,1,5,12,14H2,2-3H3.
What are the key properties of [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 16510636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).