methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C21H20N2O4S — CID 135619469

IUPACmethyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)c1
InChIInChI=1S/C21H20N2O4S/c1-13-7-8-16(9-14(13)2)22-21-23-20(25)18(28-21)11-15-5-4-6-17(10-15)27-12-19(24)26-3/h4-11H,12H2,1-3H3,(H,22,23,25)/b18-11-
InChIKeyOCYLPXCFIWIBSS-WQRHYEAKSA-N
MW396.47 g/mol
LogP3.75
Rot. Bonds5

About methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 135619469) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID135619469
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Namemethyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)c1
InChIInChI=1S/C21H20N2O4S/c1-13-7-8-16(9-14(13)2)22-21-23-20(25)18(28-21)11-15-5-4-6-17(10-15)27-12-19(24)26-3/h4-11H,12H2,1-3H3,(H,22,23,25)/b18-11-
InChIKeyOCYLPXCFIWIBSS-WQRHYEAKSA-N
XLogP3.75
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118120
2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948159
methyl 2-[4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137020797
N-(3,4-dimethylphenyl)-2-[3-[[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135447468
methyl 4-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135619466
methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137080883
2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 7317956
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766067
methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137080577
2-(3,4-dimethylphenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486677
2-hydroxy-5-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948490
methyl 2-[2-bromo-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137034535

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 135619469) is methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is COC(=O)COc1cccc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)c1.
What is the InChIKey of methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is OCYLPXCFIWIBSS-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13-7-8-16(9-14(13)2)22-21-23-20(25)18(28-21)11-15-5-4-6-17(10-15)27-12-19(24)26-3/h4-11H,12H2,1-3H3,(H,22,23,25)/b18-11-.
What are the key properties of methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 396.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 135619469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).