2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile

C20H16N2O3S — CID 126079254

IUPAC2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O
InChIInChI=1S/C20H16N2O3S/c1-2-22-19(23)18(26-20(22)24)11-14-7-9-17(10-8-14)25-13-16-6-4-3-5-15(16)12-21/h3-11H,2,13H2,1H3/b18-11+
InChIKeyNWAQSSZSMPLULB-WOJGMQOQSA-N
MW364.43 g/mol
LogP4.19
Rot. Bonds5

About 2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile

2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 126079254) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
PubChem CID126079254
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O
InChIInChI=1S/C20H16N2O3S/c1-2-22-19(23)18(26-20(22)24)11-14-7-9-17(10-8-14)25-13-16-6-4-3-5-15(16)12-21/h3-11H,2,13H2,1H3/b18-11+
InChIKeyNWAQSSZSMPLULB-WOJGMQOQSA-N
XLogP4.19
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.19
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'}

Analyze 2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

ethyl 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641416
2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 126214409
(5E)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126113520
(5E)-3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126100864
2-[[5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 1229469
2-[[4-[3-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126253541
(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 118327097
(5Z)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2202274
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220848
2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126181459
2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126142388
2-[[(5E)-5-[[1-[4-[(2-cyanophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178228

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 126079254) is 2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile is CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O.
What is the InChIKey of 2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is NWAQSSZSMPLULB-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-2-22-19(23)18(26-20(22)24)11-14-7-9-17(10-8-14)25-13-16-6-4-3-5-15(16)12-21/h3-11H,2,13H2,1H3/b18-11+.
What are the key properties of 2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 364.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126079254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).