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

C13H12N2O3S — CID 135484675

IUPACmethyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1S/C(=N\c2ccc(C)cc2)NC1=O
InChIInChI=1S/C13H12N2O3S/c1-8-3-5-9(6-4-8)14-13-15-12(17)10(19-13)7-11(16)18-2/h3-7H,1-2H3,(H,14,15,17)
InChIKeyLDNDWYXPTHYYEN-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.90
Rot. Bonds2

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

methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135484675) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135484675
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Namemethyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1S/C(=N\c2ccc(C)cc2)NC1=O
InChIInChI=1S/C13H12N2O3S/c1-8-3-5-9(6-4-8)14-13-15-12(17)10(19-13)7-11(16)18-2/h3-7H,1-2H3,(H,14,15,17)
InChIKeyLDNDWYXPTHYYEN-UHFFFAOYSA-N
XLogP1.90
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.90
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'}

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Related Compounds

methyl (2E)-2-[(2Z)-2-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709
methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
methyl (2E)-2-[(2Z)-2-[(2,5-dimethylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924608
4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766142
5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136700717
(5E)-2-(4-methylphenyl)imino-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137080635
2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 135461464
(5E)-5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135404507
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135511500
methyl (2E)-2-[(2Z)-2-[(2,6-dibromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924528
methyl (2E)-2-[(2Z)-2-[[2-(4-methylphenyl)sulfonylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926611

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 135484675) is methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)C=C1S/C(=N\c2ccc(C)cc2)NC1=O.
What is the InChIKey of methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is LDNDWYXPTHYYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-8-3-5-9(6-4-8)14-13-15-12(17)10(19-13)7-11(16)18-2/h3-7H,1-2H3,(H,14,15,17).
What are the key properties of methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 276.32 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135484675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).