(5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H22N2O4S — CID 137409262

IUPAC(5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCc1nc(CCOc2ccc(/C=C3\SC(=O)NC3=O)cc2)ccc1[C@@H](C)O
InChIInChI=1S/C21H22N2O4S/c1-3-18-17(13(2)24)9-6-15(22-18)10-11-27-16-7-4-14(5-8-16)12-19-20(25)23-21(26)28-19/h4-9,12-13,24H,3,10-11H2,1-2H3,(H,23,25,26)/b19-12-/t13-/m1/s1
InChIKeyDFKCKCSWWQZQAB-CQLSMYGBSA-N
MW398.48 g/mol
LogP3.64
Rot. Bonds7

About (5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 137409262) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID137409262
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCc1nc(CCOc2ccc(/C=C3\SC(=O)NC3=O)cc2)ccc1[C@@H](C)O
InChIInChI=1S/C21H22N2O4S/c1-3-18-17(13(2)24)9-6-15(22-18)10-11-27-16-7-4-14(5-8-16)12-19-20(25)23-21(26)28-19/h4-9,12-13,24H,3,10-11H2,1-2H3,(H,23,25,26)/b19-12-/t13-/m1/s1
InChIKeyDFKCKCSWWQZQAB-CQLSMYGBSA-N
XLogP3.64
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123432458
(5E)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 14211277
(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride
CID 87789988
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
(5Z)-5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 163516452
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73050415
(5E)-5-[[4-[2-(2-ethyl-4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18722821
methyl 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 18722852
(5E)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201262
5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75003786
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 137409262) is (5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCc1nc(CCOc2ccc(/C=C3\SC(=O)NC3=O)cc2)ccc1[C@@H](C)O.
What is the InChIKey of (5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DFKCKCSWWQZQAB-CQLSMYGBSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-18-17(13(2)24)9-6-15(22-18)10-11-27-16-7-4-14(5-8-16)12-19-20(25)23-21(26)28-19/h4-9,12-13,24H,3,10-11H2,1-2H3,(H,23,25,26)/b19-12-/t13-/m1/s1.
What are the key properties of (5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 398.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 137409262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).