(5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione

C22H21N3O3S — CID 92949535

IUPAC(5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccccc2)C(=O)N1CC(=O)N1CCCC[C@H]1c1cccnc1
InChIInChI=1S/C22H21N3O3S/c26-20(24-12-5-4-10-18(24)17-9-6-11-23-14-17)15-25-21(27)19(29-22(25)28)13-16-7-2-1-3-8-16/h1-3,6-9,11,13-14,18H,4-5,10,12,15H2/b19-13+/t18-/m0/s1
InChIKeyBGCZYUKGEHXNHX-DYGKOUCMSA-N
MW407.50 g/mol
LogP3.87
Rot. Bonds4

About (5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 92949535) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID92949535
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccccc2)C(=O)N1CC(=O)N1CCCC[C@H]1c1cccnc1
InChIInChI=1S/C22H21N3O3S/c26-20(24-12-5-4-10-18(24)17-9-6-11-23-14-17)15-25-21(27)19(29-22(25)28)13-16-7-2-1-3-8-16/h1-3,6-9,11,13-14,18H,4-5,10,12,15H2/b19-13+/t18-/m0/s1
InChIKeyBGCZYUKGEHXNHX-DYGKOUCMSA-N
XLogP3.87
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 41068290
(5E)-5-benzylidene-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56730710
(5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 6237256
(5E)-5-[(2-chlorophenyl)methylidene]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 92949320
(5E)-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 6226853
(5E)-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 92946591
(5Z)-5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 7640657
(5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 40971652
5-[(2-fluorophenyl)methylidene]-3-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]-1,3-thiazolidine-2,4-dione
CID 4894257
3-[3-oxo-3-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 171135285
3-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 4969928
(5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40902154

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (CID 92949535) is (5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccccc2)C(=O)N1CC(=O)N1CCCC[C@H]1c1cccnc1.
What is the InChIKey of (5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BGCZYUKGEHXNHX-DYGKOUCMSA-N. The full InChI is InChI=1S/C22H21N3O3S/c26-20(24-12-5-4-10-18(24)17-9-6-11-23-14-17)15-25-21(27)19(29-22(25)28)13-16-7-2-1-3-8-16/h1-3,6-9,11,13-14,18H,4-5,10,12,15H2/b19-13+/t18-/m0/s1.
What are the key properties of (5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 407.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 92949535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).