methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C21H20N2O5S — CID 132807326

IUPACmethyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCCOc1ccccc1NCN1C(=O)S/C(=C/c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C21H20N2O5S/c1-3-28-17-7-5-4-6-16(17)22-13-23-19(24)18(29-21(23)26)12-14-8-10-15(11-9-14)20(25)27-2/h4-12,22H,3,13H2,1-2H3/b18-12+
InChIKeyCYGNHHLJRIHMLY-LDADJPATSA-N
MW412.47 g/mol
LogP3.98
Rot. Bonds7

About methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 132807326) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID132807326
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Namemethyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCCOc1ccccc1NCN1C(=O)S/C(=C/c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C21H20N2O5S/c1-3-28-17-7-5-4-6-16(17)22-13-23-19(24)18(29-21(23)26)12-14-8-10-15(11-9-14)20(25)27-2/h4-12,22H,3,13H2,1-2H3/b18-12+
InChIKeyCYGNHHLJRIHMLY-LDADJPATSA-N
XLogP3.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate 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

methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 3560181
methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126165286
methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 6076200
(5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 45105319
3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2849313
methyl 4-[(Z)-[3-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126217457
methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 171981264
methyl 4-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1334641
methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 18774362
3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 4914532
5-[(3,4-dichlorophenyl)methylidene]-3-[(2-ethoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5112247
2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126223471

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 132807326) is methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is CCOc1ccccc1NCN1C(=O)S/C(=C/c2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is CYGNHHLJRIHMLY-LDADJPATSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-3-28-17-7-5-4-6-16(17)22-13-23-19(24)18(29-21(23)26)12-14-8-10-15(11-9-14)20(25)27-2/h4-12,22H,3,13H2,1-2H3/b18-12+.
What are the key properties of methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 412.47 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 132807326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).