[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C22H20N2O4S — CID 8743524

IUPAC[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H20N2O4S/c25-18(15-7-9-16(10-8-15)24-13-3-6-21(24)26)14-28-22(27)12-11-20-23-17-4-1-2-5-19(17)29-20/h1-2,4-5,7-10H,3,6,11-14H2
InChIKeySEHZUOYJUJTFKD-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.78
Rot. Bonds7

About [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 8743524) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID8743524
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H20N2O4S/c25-18(15-7-9-16(10-8-15)24-13-3-6-21(24)26)14-28-22(27)12-11-20-23-17-4-1-2-5-19(17)29-20/h1-2,4-5,7-10H,3,6,11-14H2
InChIKeySEHZUOYJUJTFKD-UHFFFAOYSA-N
XLogP3.78
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-thiophen-2-ylpropanoate
CID 8934953
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906283
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] benzoate
CID 8648324
[2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7847035
1-[4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]phenyl]pyrrolidin-2-one
CID 9318121
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4796064
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-hydroxybenzoate
CID 8647274
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7628811
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2351065
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 1-benzofuran-2-carboxylate
CID 8751695
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2086298
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8883095

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 8743524) is [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate is O=C(CCc1nc2ccccc2s1)OCC(=O)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is SEHZUOYJUJTFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-18(15-7-9-16(10-8-15)24-13-3-6-21(24)26)14-28-22(27)12-11-20-23-17-4-1-2-5-19(17)29-20/h1-2,4-5,7-10H,3,6,11-14H2.
What are the key properties of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 408.48 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 8743524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).