N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C21H17ClN2O4S — CID 126340538

IUPACN-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESC=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C21H17ClN2O4S/c1-2-10-28-17-5-3-4-14(11-17)12-18-20(26)24(21(27)29-18)13-19(25)23-16-8-6-15(22)7-9-16/h2-9,11-12H,1,10,13H2,(H,23,25)/b18-12+
InChIKeyXJPPTZJFRAWNLN-LDADJPATSA-N
MW428.90 g/mol
LogP4.58
Rot. Bonds7

About N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126340538) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID126340538
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC NameN-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESC=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C21H17ClN2O4S/c1-2-10-28-17-5-3-4-14(11-17)12-18-20(26)24(21(27)29-18)13-19(25)23-16-8-6-15(22)7-9-16/h2-9,11-12H,1,10,13H2,(H,23,25)/b18-12+
InChIKeyXJPPTZJFRAWNLN-LDADJPATSA-N
XLogP4.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.58
H-Bond Donors ≤ 51
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

N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 16627115
ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126334663
propyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126334085
methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 4284264
2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665751
2-[(5Z)-5-[(3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126351441
2-[(5Z)-5-[(3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126351636
2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126149271
2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 126382510
2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 6975044
2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
CID 126156420
3-phenacyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4005889

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126340538) is N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is XJPPTZJFRAWNLN-LDADJPATSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-2-10-28-17-5-3-4-14(11-17)12-18-20(26)24(21(27)29-18)13-19(25)23-16-8-6-15(22)7-9-16/h2-9,11-12H,1,10,13H2,(H,23,25)/b18-12+.
What are the key properties of N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 428.90 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126340538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).