2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

C20H16ClN3O4S — CID 2151852

IUPAC2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C20H16ClN3O4S/c1-12-2-6-14(7-3-12)23-18(26)11-24-19(27)16(29-20(24)28)10-17(25)22-15-8-4-13(21)5-9-15/h2-10H,11H2,1H3,(H,22,25)(H,23,26)/b16-10-
InChIKeyKKFFMZRDMKTVIJ-YBEGLDIGSA-N
MW429.89 g/mol
LogP3.80
Rot. Bonds5

About 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 2151852) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID2151852
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C20H16ClN3O4S/c1-12-2-6-14(7-3-12)23-18(26)11-24-19(27)16(29-20(24)28)10-17(25)22-15-8-4-13(21)5-9-15/h2-10H,11H2,1H3,(H,22,25)(H,23,26)/b16-10-
InChIKeyKKFFMZRDMKTVIJ-YBEGLDIGSA-N
XLogP3.80
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(2-Aminoethyl)-5-(4-(dimethylamino)benzylidene)thiazolidine-2,4-dione
CID 2329349
3-[(4-chlorophenyl)amino]-1-ethyl-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
CID 24768122
3-Benzyl-5-(4-chloroanilino)-1,3-thiazolidine-2,4-dione
CID 2910124
2-[5-(4-chlorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 1308950
N-(4-chlorophenyl)-2-[(5Z)-5-[2-(4-fluoroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1416712
N-(4-chlorophenyl)-2-{5-[(4-fluorophenyl)methylene]-2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide
CID 1583408
N-(4-Chloro-phenyl)-2-(2,5-dioxo-1-phenethyl-pyrrolidin-3-ylsulfanyl)-acetamide
CID 2853860
N-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-methylamino]acetamide
CID 4824820
N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide
CID 8141015
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 16631912
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 16631913
2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 16631984

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 2151852) is 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is KKFFMZRDMKTVIJ-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-12-2-6-14(7-3-12)23-18(26)11-24-19(27)16(29-20(24)28)10-17(25)22-15-8-4-13(21)5-9-15/h2-10H,11H2,1H3,(H,22,25)(H,23,26)/b16-10-.
What are the key properties of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 429.89 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2151852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).