methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C19H16N2O3S — CID 135766175

IUPACmethyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc1
InChIInChI=1S/C19H16N2O3S/c1-12-3-9-15(10-4-12)20-19-21-17(22)16(25-19)11-13-5-7-14(8-6-13)18(23)24-2/h3-11H,1-2H3,(H,20,21,22)/b16-11-
InChIKeyHXBYAFSKNFAIPF-WJDWOHSUSA-N
MW352.42 g/mol
LogP3.67
Rot. Bonds3

About methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 135766175) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID135766175
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Namemethyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc1
InChIInChI=1S/C19H16N2O3S/c1-12-3-9-15(10-4-12)20-19-21-17(22)16(25-19)11-13-5-7-14(8-6-13)18(23)24-2/h3-11H,1-2H3,(H,20,21,22)/b16-11-
InChIKeyHXBYAFSKNFAIPF-WJDWOHSUSA-N
XLogP3.67
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-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 4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135426200
methyl 4-[[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135642729
methyl 4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135404434
methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136
methyl 4-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135619466
4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766142
methyl 4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 137064708
methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166137
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135523067
2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948458
methyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135529543

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 135766175) is methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is HXBYAFSKNFAIPF-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-12-3-9-15(10-4-12)20-19-21-17(22)16(25-19)11-13-5-7-14(8-6-13)18(23)24-2/h3-11H,1-2H3,(H,20,21,22)/b16-11-.
What are the key properties of methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 352.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 135766175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).