(3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one

C18H21N3O3S — CID 46916387

IUPAC(3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one
SMILESO=C1N[C@H](C(=O)N2CCSC2)C[C@H]1CC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C18H21N3O3S/c22-16(21-9-12-3-1-2-4-13(12)10-21)8-14-7-15(19-17(14)23)18(24)20-5-6-25-11-20/h1-4,14-15H,5-11H2,(H,19,23)/t14-,15-/m0/s1
InChIKeyGDKLHOZUSOEUKJ-GJZGRUSLSA-N
MW359.45 g/mol
LogP0.96
Rot. Bonds3

About (3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one

(3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one (PubChem CID 46916387) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one
PubChem CID46916387
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one
SMILESO=C1N[C@H](C(=O)N2CCSC2)C[C@H]1CC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C18H21N3O3S/c22-16(21-9-12-3-1-2-4-13(12)10-21)8-14-7-15(19-17(14)23)18(24)20-5-6-25-11-20/h1-4,14-15H,5-11H2,(H,19,23)/t14-,15-/m0/s1
InChIKeyGDKLHOZUSOEUKJ-GJZGRUSLSA-N
XLogP0.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one?
The IUPAC name of (3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one (CID 46916387) is (3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one is O=C1N[C@H](C(=O)N2CCSC2)C[C@H]1CC(=O)N1Cc2ccccc2C1.
What is the InChIKey of (3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one?
The InChIKey is GDKLHOZUSOEUKJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-16(21-9-12-3-1-2-4-13(12)10-21)8-14-7-15(19-17(14)23)18(24)20-5-6-25-11-20/h1-4,14-15H,5-11H2,(H,19,23)/t14-,15-/m0/s1.
What are the key properties of (3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one?
(3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one has a molecular weight of 359.45 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 46916387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).