2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide

C22H19N3O4S — CID 126224798

IUPAC2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccccc3OCC#N)C2=O)cc1
InChIInChI=1S/C22H19N3O4S/c1-15-6-8-16(9-7-15)13-24-20(26)14-25-21(27)19(30-22(25)28)12-17-4-2-3-5-18(17)29-11-10-23/h2-9,12H,11,13-14H2,1H3,(H,24,26)/b19-12-
InChIKeyWBRMVZIBXCFLFH-UNOMPAQXSA-N
MW421.48 g/mol
LogP3.25
Rot. Bonds7

About 2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 126224798) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID126224798
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccccc3OCC#N)C2=O)cc1
InChIInChI=1S/C22H19N3O4S/c1-15-6-8-16(9-7-15)13-24-20(26)14-25-21(27)19(30-22(25)28)12-17-4-2-3-5-18(17)29-11-10-23/h2-9,12H,11,13-14H2,1H3,(H,24,26)/b19-12-
InChIKeyWBRMVZIBXCFLFH-UNOMPAQXSA-N
XLogP3.25
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.25
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-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 126206534
N-(4-methylphenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126172015
2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 4247222
2-[2-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 6524179
N-butyl-2-[(5Z)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126214237
ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126018069
N-benzyl-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629521
N-(2,4-dimethylphenyl)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126184081
N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126188481
(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1332334
N-(3,5-dimethylphenyl)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126365877
2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126185697

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 126224798) is 2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccccc3OCC#N)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is WBRMVZIBXCFLFH-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-15-6-8-16(9-7-15)13-24-20(26)14-25-21(27)19(30-22(25)28)12-17-4-2-3-5-18(17)29-11-10-23/h2-9,12H,11,13-14H2,1H3,(H,24,26)/b19-12-.
What are the key properties of 2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 126224798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).