(5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H16N4O4S — CID 155535482

IUPAC(5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(-n2cc(COc3ccc(/C=C4\SC(=O)NC4=O)cc3)nn2)cc1
InChIInChI=1S/C20H16N4O4S/c1-27-16-8-4-15(5-9-16)24-11-14(22-23-24)12-28-17-6-2-13(3-7-17)10-18-19(25)21-20(26)29-18/h2-11H,12H2,1H3,(H,21,25,26)/b18-10-
InChIKeyQREHBNWFOKFYBG-ZDLGFXPLSA-N
MW408.44 g/mol
LogP3.18
Rot. Bonds6

About (5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 155535482) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID155535482
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name(5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(-n2cc(COc3ccc(/C=C4\SC(=O)NC4=O)cc3)nn2)cc1
InChIInChI=1S/C20H16N4O4S/c1-27-16-8-4-15(5-9-16)24-11-14(22-23-24)12-28-17-6-2-13(3-7-17)10-18-19(25)21-20(26)29-18/h2-11H,12H2,1H3,(H,21,25,26)/b18-10-
InChIKeyQREHBNWFOKFYBG-ZDLGFXPLSA-N
XLogP3.18
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155510471
(5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 155514150
(5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155520540
(5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 155521378
(5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155523591
(5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 155528406
(5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155536975
(5Z)-5-[[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 155537482
(5Z)-5-[[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155545760
4-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]triazol-1-yl]benzoic acid
CID 155547623
(5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155551771
(5Z)-5-[[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 155552439

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 155535482) is (5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(-n2cc(COc3ccc(/C=C4\SC(=O)NC4=O)cc3)nn2)cc1.
What is the InChIKey of (5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QREHBNWFOKFYBG-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-27-16-8-4-15(5-9-16)24-11-14(22-23-24)12-28-17-6-2-13(3-7-17)10-18-19(25)21-20(26)29-18/h2-11H,12H2,1H3,(H,21,25,26)/b18-10-.
What are the key properties of (5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 408.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 155535482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).