N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide

C21H19N3O3S — CID 5207968

IUPACN-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
SMILESC=CCN1C(=O)C(=Cc2ccc(O)cc2)SC1=NNC(=O)Cc1ccccc1
InChIInChI=1S/C21H19N3O3S/c1-2-12-24-20(27)18(13-16-8-10-17(25)11-9-16)28-21(24)23-22-19(26)14-15-6-4-3-5-7-15/h2-11,13,25H,1,12,14H2,(H,22,26)
InChIKeyZHPNYAMBRAWNLT-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.12
Rot. Bonds6

About N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide

N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide (PubChem CID 5207968) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
PubChem CID5207968
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
SMILESC=CCN1C(=O)C(=Cc2ccc(O)cc2)SC1=NNC(=O)Cc1ccccc1
InChIInChI=1S/C21H19N3O3S/c1-2-12-24-20(27)18(13-16-8-10-17(25)11-9-16)28-21(24)23-22-19(26)14-15-6-4-3-5-7-15/h2-11,13,25H,1,12,14H2,(H,22,26)
InChIKeyZHPNYAMBRAWNLT-UHFFFAOYSA-N
XLogP3.12
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide
CID 3401481
N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide
CID 5208433
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27435642
(5Z)-5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27408695
5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 5182152
(2E,5Z)-5-[(4-hydroxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18842853
2-hydroxy-N-[(E)-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 6301550
N-[(E)-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 18804133
2-[[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431120
2-[[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431131
N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
CID 40598672
3-benzyl-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1351149

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide?
The IUPAC name of N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide (CID 5207968) is N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide.
What is the SMILES notation for N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide?
The canonical SMILES for N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide is C=CCN1C(=O)C(=Cc2ccc(O)cc2)SC1=NNC(=O)Cc1ccccc1.
What is the InChIKey of N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide?
The InChIKey is ZHPNYAMBRAWNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-2-12-24-20(27)18(13-16-8-10-17(25)11-9-16)28-21(24)23-22-19(26)14-15-6-4-3-5-7-15/h2-11,13,25H,1,12,14H2,(H,22,26).
What are the key properties of N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide?
N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide has a molecular weight of 393.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-phenylacetamide is sourced from PubChem (CID 5207968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).