2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide

C27H29N3O3S — CID 99888115

IUPAC2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
SMILESCCN1c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C27H29N3O3S/c1-6-30-22-12-11-19(13-20(22)18(3)15-27(30,4)5)14-23-25(32)29(26(33)34-23)16-24(31)28-21-10-8-7-9-17(21)2/h7-15H,6,16H2,1-5H3,(H,28,31)/b23-14-
InChIKeyDJEPZDQVPNPUDR-UCQKPKSFSA-N
MW475.61 g/mol
LogP5.69
Rot. Bonds5

About 2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide

2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 99888115) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
PubChem CID99888115
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
SMILESCCN1c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C27H29N3O3S/c1-6-30-22-12-11-19(13-20(22)18(3)15-27(30,4)5)14-23-25(32)29(26(33)34-23)16-24(31)28-21-10-8-7-9-17(21)2/h7-15H,6,16H2,1-5H3,(H,28,31)/b23-14-
InChIKeyDJEPZDQVPNPUDR-UCQKPKSFSA-N
XLogP5.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide with MolForge

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Related Compounds

2-[(4E)-2,5-dioxo-4-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 50868328
N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50866960
N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 50868372
N-(4-bromophenyl)-2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 99887307
(5E)-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50868411
2-[(4E)-4-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 50866297
2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 99887308
methyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 50864382
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16627045
(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 99888107
(Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 99888163
2-[(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 50867609

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (CID 99888115) is 2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is CCN1c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of 2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is DJEPZDQVPNPUDR-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-6-30-22-12-11-19(13-20(22)18(3)15-27(30,4)5)14-23-25(32)29(26(33)34-23)16-24(31)28-21-10-8-7-9-17(21)2/h7-15H,6,16H2,1-5H3,(H,28,31)/b23-14-.
What are the key properties of 2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?
2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 475.61 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 99888115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).