N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide

C21H20N2O3S — CID 4694380

IUPACN-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
SMILESCc1ccc(C=C2SC(=O)N(CCNC(=O)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C21H20N2O3S/c1-15-7-9-17(10-8-15)13-18-20(25)23(21(26)27-18)12-11-22-19(24)14-16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H,22,24)
InChIKeyDOUWQQPZHXUPGJ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.39
Rot. Bonds6

About N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide

N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide (PubChem CID 4694380) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
PubChem CID4694380
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC NameN-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
SMILESCc1ccc(C=C2SC(=O)N(CCNC(=O)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C21H20N2O3S/c1-15-7-9-17(10-8-15)13-18-20(25)23(21(26)27-18)12-11-22-19(24)14-16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H,22,24)
InChIKeyDOUWQQPZHXUPGJ-UHFFFAOYSA-N
XLogP3.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbutanamide
CID 43008133
(3S)-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbutanamide
CID 7921247
benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate
CID 55883185
3,3-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 8923495
2-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 26186717
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-chlorophenyl)acetamide
CID 72685511
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methylphenyl)acetamide
CID 30843712
4-ethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7839932
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
CID 6150303
2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 55553771
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)acetamide
CID 6041309

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide?
The IUPAC name of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide (CID 4694380) is N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide?
The canonical SMILES for N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide is Cc1ccc(C=C2SC(=O)N(CCNC(=O)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide?
The InChIKey is DOUWQQPZHXUPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-15-7-9-17(10-8-15)13-18-20(25)23(21(26)27-18)12-11-22-19(24)14-16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H,22,24).
What are the key properties of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide?
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide has a molecular weight of 380.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide is sourced from PubChem (CID 4694380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).