ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C22H22N2O4S — CID 2115461

IUPACethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/SCC(=O)N1CC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N2O4S/c1-2-28-21(27)13-20-24(19(26)15-29-20)14-18(25)23-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,22H,2,14-15H2,1H3,(H,23,25)/b20-13+
InChIKeyTYXBQYMKFYWBBB-DEDYPNTBSA-N
MW410.50 g/mol
LogP2.87
Rot. Bonds7

About ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2115461) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2115461
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Nameethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/SCC(=O)N1CC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N2O4S/c1-2-28-21(27)13-20-24(19(26)15-29-20)14-18(25)23-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,22H,2,14-15H2,1H3,(H,23,25)/b20-13+
InChIKeyTYXBQYMKFYWBBB-DEDYPNTBSA-N
XLogP2.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-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

Related Compounds

ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 6296120
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7667719
ethyl (2Z)-2-[3-[(2R)-2-hydroxy-2-phenylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2081040
ethyl (2Z)-2-[3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 8850994
ethyl (2Z)-2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2401375
ethyl (2E)-2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2401374
ethyl (2Z)-2-[3-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 7667736
ethyl (2E)-2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2435449
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(propylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7667813
ethyl (2E)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2435455
ethyl 2-[3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3308192
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7667840

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 2115461) is ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1/SCC(=O)N1CC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is TYXBQYMKFYWBBB-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-2-28-21(27)13-20-24(19(26)15-29-20)14-18(25)23-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,22H,2,14-15H2,1H3,(H,23,25)/b20-13+.
What are the key properties of ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 410.50 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2115461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).