ethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate

C19H19N3O5S — CID 2229216

IUPACethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C19H19N3O5S/c1-2-27-16(24)10-12-11-28-19(20-12)21-15(23)8-5-9-22-17(25)13-6-3-4-7-14(13)18(22)26/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,20,21,23)
InChIKeyKAADLDNAPIGFTI-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.26
Rot. Bonds8

About ethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 2229216) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is ethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID2229216
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Nameethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C19H19N3O5S/c1-2-27-16(24)10-12-11-28-19(20-12)21-15(23)8-5-9-22-17(25)13-6-3-4-7-14(13)18(22)26/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,20,21,23)
InChIKeyKAADLDNAPIGFTI-UHFFFAOYSA-N
XLogP2.26
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

[2-(4-Fluoro-benzoylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 732361
Ethyl 2-[2-({[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-YL]carbamoyl}amino)-1,3-thiazol-4-YL]acetate
CID 20924581
2-{2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl}-1H-isoindole-1,3(2H)-dione
CID 1473045
N-{4-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-1,3-thiazol-2-yl}acetamide
CID 1473044
Ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate
CID 2328662
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-1,3-dioxoisoindol-4-yl)acetamide
CID 44224229
Ethyl (2-{[(4-methylphenyl)carbonyl]amino}-1,3-thiazol-4-yl)acetate
CID 702014
ethyl (2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-1,3-thiazol-4-yl)acetate
CID 1147803
2-[2-[[Benzamido(sulfanylidene)methyl]amino]-4-thiazolyl]acetic acid ethyl ester
CID 805875
Ethyl {2-[(3,5-dimethylbenzoyl)amino]-1,3-thiazol-4-yl}acetate
CID 912543
{2-[3-(2-Methyl-benzoyl)-thioureido]-thiazol-4-yl}-acetic acid ethyl ester
CID 1072709
ethyl (2-{[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-1,3-thiazol-4-yl)acetate
CID 1180862

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate (CID 2229216) is ethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of ethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is KAADLDNAPIGFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-2-27-16(24)10-12-11-28-19(20-12)21-15(23)8-5-9-22-17(25)13-6-3-4-7-14(13)18(22)26/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,20,21,23).
What are the key properties of ethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 401.44 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2229216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).