ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C19H21N3O4S — CID 6292351

IUPACethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SC(C)C(=O)N1CC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C19H21N3O4S/c1-3-26-18(24)12-17-22(19(25)14(2)27-17)13-16(23)21(11-7-10-20)15-8-5-4-6-9-15/h4-6,8-9,12,14H,3,7,11,13H2,1-2H3/b17-12-
InChIKeyXNTYDKRRKJWIIM-ATVHPVEESA-N
MW387.46 g/mol
LogP2.30
Rot. Bonds7

About ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 6292351) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID6292351
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Nameethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SC(C)C(=O)N1CC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C19H21N3O4S/c1-3-26-18(24)12-17-22(19(25)14(2)27-17)13-16(23)21(11-7-10-20)15-8-5-4-6-9-15/h4-6,8-9,12,14H,3,7,11,13H2,1-2H3/b17-12-
InChIKeyXNTYDKRRKJWIIM-ATVHPVEESA-N
XLogP2.30
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 6292351) is ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SC(C)C(=O)N1CC(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is XNTYDKRRKJWIIM-ATVHPVEESA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-3-26-18(24)12-17-22(19(25)14(2)27-17)13-16(23)21(11-7-10-20)15-8-5-4-6-9-15/h4-6,8-9,12,14H,3,7,11,13H2,1-2H3/b17-12-.
What are the key properties of ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 387.46 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 6292351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).