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

C18H17N3O5S — CID 1180862

IUPACethyl 2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C18H17N3O5S/c1-2-26-15(23)9-11-10-27-18(19-11)20-14(22)7-8-21-16(24)12-5-3-4-6-13(12)17(21)25/h3-6,10H,2,7-9H2,1H3,(H,19,20,22)
InChIKeyAQCRTSVIHPCUIU-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.87
Rot. Bonds7

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

ethyl 2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 1180862) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is ethyl 2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID1180862
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Nameethyl 2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C18H17N3O5S/c1-2-26-15(23)9-11-10-27-18(19-11)20-14(22)7-8-21-16(24)12-5-3-4-6-13(12)17(21)25/h3-6,10H,2,7-9H2,1H3,(H,19,20,22)
InChIKeyAQCRTSVIHPCUIU-UHFFFAOYSA-N
XLogP1.87
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-{[(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-[(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 1244048
Ethyl {2-[(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 1246519
Ethyl 2-(2-(3-(4-methylbenzoyl)thioureido)thiazol-4-yl)acetate
CID 1330547
ethyl (2-{[6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoyl]amino}-1,3-thiazol-4-yl)acetate
CID 1556129

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate (CID 1180862) is ethyl 2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of ethyl 2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is AQCRTSVIHPCUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-2-26-15(23)9-11-10-27-18(19-11)20-14(22)7-8-21-16(24)12-5-3-4-6-13(12)17(21)25/h3-6,10H,2,7-9H2,1H3,(H,19,20,22).
What are the key properties of ethyl 2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 387.42 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 1180862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).