methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C18H14N2O4S — CID 135642728

IUPACmethyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3ccccc3O)S2)cc1
InChIInChI=1S/C18H14N2O4S/c1-24-17(23)11-6-8-13(9-7-11)19-18-20-16(22)15(25-18)10-12-4-2-3-5-14(12)21/h2-10,21H,1H3,(H,19,20,22)/b15-10+
InChIKeyFBKAGLVZUSJHIV-XNTDXEJSSA-N
MW354.39 g/mol
LogP3.07
Rot. Bonds3

About methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135642728) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135642728
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Namemethyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3ccccc3O)S2)cc1
InChIInChI=1S/C18H14N2O4S/c1-24-17(23)11-6-8-13(9-7-11)19-18-20-16(22)15(25-18)10-12-4-2-3-5-14(12)21/h2-10,21H,1H3,(H,19,20,22)/b15-10+
InChIKeyFBKAGLVZUSJHIV-XNTDXEJSSA-N
XLogP3.07
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
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 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166135
methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136
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-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
methyl 4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135404434
(5Z)-2-(3,5-dimethylphenyl)imino-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135810389
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
(5Z)-2-(4-hydroxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135529565
2-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948017
2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948458
methyl 4-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135619466

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135642728) is methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3ccccc3O)S2)cc1.
What is the InChIKey of methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is FBKAGLVZUSJHIV-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-24-17(23)11-6-8-13(9-7-11)19-18-20-16(22)15(25-18)10-12-4-2-3-5-14(12)21/h2-10,21H,1H3,(H,19,20,22)/b15-10+.
What are the key properties of methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 354.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135642728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).