2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile

C15H12N2O3S — CID 4247222

IUPAC2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
SMILESC=CCN1C(=O)SC(=Cc2ccccc2OCC#N)C1=O
InChIInChI=1S/C15H12N2O3S/c1-2-8-17-14(18)13(21-15(17)19)10-11-5-3-4-6-12(11)20-9-7-16/h2-6,10H,1,8-9H2
InChIKeyYQJUXGHHGVRKGI-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.81
Rot. Bonds5

About 2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile

2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 4247222) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
PubChem CID4247222
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
SMILESC=CCN1C(=O)SC(=Cc2ccccc2OCC#N)C1=O
InChIInChI=1S/C15H12N2O3S/c1-2-8-17-14(18)13(21-15(17)19)10-11-5-3-4-6-12(11)20-9-7-16/h2-6,10H,1,8-9H2
InChIKeyYQJUXGHHGVRKGI-UHFFFAOYSA-N
XLogP2.81
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 6524179
(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126070068
2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 126206534
2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 126224798
(5Z)-3-prop-2-enyl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 162537150
ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126018069
2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 71945351
5-[(2,4-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 53447609
(5E)-5-[[2-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350699
2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 2858945
2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 4570767
5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905574

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile (CID 4247222) is 2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile is C=CCN1C(=O)SC(=Cc2ccccc2OCC#N)C1=O.
What is the InChIKey of 2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is YQJUXGHHGVRKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-2-8-17-14(18)13(21-15(17)19)10-11-5-3-4-6-12(11)20-9-7-16/h2-6,10H,1,8-9H2.
What are the key properties of 2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 300.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 4247222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).