4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile

C19H11N3O4S — CID 51051121

IUPAC4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C#N
InChIInChI=1S/C19H11N3O4S/c1-25-16-7-11(8-17-18(23)22-19(24)27-17)2-5-15(16)26-14-4-3-12(9-20)6-13(14)10-21/h2-8H,1H3,(H,22,23,24)/b17-8-
InChIKeyNSRYXEWCGRFDCD-IUXPMGMMSA-N
MW377.38 g/mol
LogP3.55
Rot. Bonds4

About 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile

4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile (PubChem CID 51051121) has the molecular formula C19H11N3O4S and a molecular weight of 377.38 g/mol. Its IUPAC name is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile
PubChem CID51051121
Molecular FormulaC19H11N3O4S
Molecular Weight377.38 g/mol
Exact Mass377.05
IUPAC Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C#N
InChIInChI=1S/C19H11N3O4S/c1-25-16-7-11(8-17-18(23)22-19(24)27-17)2-5-15(16)26-14-4-3-12(9-20)6-13(14)10-21/h2-8H,1H3,(H,22,23,24)/b17-8-
InChIKeyNSRYXEWCGRFDCD-IUXPMGMMSA-N
XLogP3.55
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile (CID 51051121) is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile is COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C#N.
What is the InChIKey of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile?
The InChIKey is NSRYXEWCGRFDCD-IUXPMGMMSA-N. The full InChI is InChI=1S/C19H11N3O4S/c1-25-16-7-11(8-17-18(23)22-19(24)27-17)2-5-15(16)26-14-4-3-12(9-20)6-13(14)10-21/h2-8H,1H3,(H,22,23,24)/b17-8-.
What are the key properties of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile?
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile has a molecular weight of 377.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 51051121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).