[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

C18H16N2O6S — CID 8667790

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESO=C(Cc1csc(N2CCCC2=O)n1)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O6S/c21-13(11-3-4-14-15(6-11)26-10-25-14)8-24-17(23)7-12-9-27-18(19-12)20-5-1-2-16(20)22/h3-4,6,9H,1-2,5,7-8,10H2
InChIKeyRCOUNIKLOJXVAE-UHFFFAOYSA-N
MW388.40 g/mol
LogP1.97
Rot. Bonds6

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 8667790) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
PubChem CID8667790
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESO=C(Cc1csc(N2CCCC2=O)n1)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O6S/c21-13(11-3-4-14-15(6-11)26-10-25-14)8-24-17(23)7-12-9-27-18(19-12)20-5-1-2-16(20)22/h3-4,6,9H,1-2,5,7-8,10H2
InChIKeyRCOUNIKLOJXVAE-UHFFFAOYSA-N
XLogP1.97
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667870
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667735
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667881
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667866
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 35066620
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 39968099
(2-anilino-2-oxoethyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667672
[2-(benzylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667673
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 46609793
[2-(cyclohexylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667730
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8535682
(7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667807

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (CID 8667790) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is O=C(Cc1csc(N2CCCC2=O)n1)OCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is RCOUNIKLOJXVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S/c21-13(11-3-4-14-15(6-11)26-10-25-14)8-24-17(23)7-12-9-27-18(19-12)20-5-1-2-16(20)22/h3-4,6,9H,1-2,5,7-8,10H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 388.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8667790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).