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

C17H13N3O3S — CID 135529543

IUPACmethyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/c3cccnc3)NC2=O)cc1
InChIInChI=1S/C17H13N3O3S/c1-23-16(22)12-6-4-11(5-7-12)9-14-15(21)20-17(24-14)19-13-3-2-8-18-10-13/h2-10H,1H3,(H,19,20,21)/b14-9-
InChIKeyOMQAWILAJFRBRP-ZROIWOOFSA-N
MW339.38 g/mol
LogP2.76
Rot. Bonds3

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

methyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 135529543) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is methyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID135529543
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Namemethyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/c3cccnc3)NC2=O)cc1
InChIInChI=1S/C17H13N3O3S/c1-23-16(22)12-6-4-11(5-7-12)9-14-15(21)20-17(24-14)19-13-3-2-8-18-10-13/h2-10H,1H3,(H,19,20,21)/b14-9-
InChIKeyOMQAWILAJFRBRP-ZROIWOOFSA-N
XLogP2.76
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.76
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 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136
methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
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-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135619466
methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834801
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
(5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 135441142
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 135529543) is methyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2\S/C(=N/c3cccnc3)NC2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is OMQAWILAJFRBRP-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-23-16(22)12-6-4-11(5-7-12)9-14-15(21)20-17(24-14)19-13-3-2-8-18-10-13/h2-10H,1H3,(H,19,20,21)/b14-9-.
What are the key properties of methyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate?
methyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 339.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 135529543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).