2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C26H19N3O4S — CID 126181459

IUPAC2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
SMILESN#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O
InChIInChI=1S/C26H19N3O4S/c27-15-19-6-4-5-7-20(19)16-29-25(31)23(34-26(29)32)14-18-10-12-22(13-11-18)33-17-24(30)28-21-8-2-1-3-9-21/h1-14H,16-17H2,(H,28,30)/b23-14+
InChIKeyWYPVOAIZTAOHLP-OEAKJJBVSA-N
MW469.52 g/mol
LogP4.81
Rot. Bonds7

About 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126181459) has the molecular formula C26H19N3O4S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
PubChem CID126181459
Molecular FormulaC26H19N3O4S
Molecular Weight469.52 g/mol
Exact Mass469.11
IUPAC Name2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
SMILESN#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O
InChIInChI=1S/C26H19N3O4S/c27-15-19-6-4-5-7-20(19)16-29-25(31)23(34-26(29)32)14-18-10-12-22(13-11-18)33-17-24(30)28-21-8-2-1-3-9-21/h1-14H,16-17H2,(H,28,30)/b23-14+
InChIKeyWYPVOAIZTAOHLP-OEAKJJBVSA-N
XLogP4.81
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
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

2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126140623
2-[2-chloro-4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126178518
2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126161730
2-[[5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 1229469
N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 124666572
2-[4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 124664192
2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126178780
2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124664822
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126239073
2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 126214409
2-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126079254
ethyl 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641416

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 126181459) is 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O.
What is the InChIKey of 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?
The InChIKey is WYPVOAIZTAOHLP-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H19N3O4S/c27-15-19-6-4-5-7-20(19)16-29-25(31)23(34-26(29)32)14-18-10-12-22(13-11-18)33-17-24(30)28-21-8-2-1-3-9-21/h1-14H,16-17H2,(H,28,30)/b23-14+.
What are the key properties of 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?
2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 469.52 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126181459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).