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

C20H16N2O5S — CID 135834801

IUPACmethyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/c3ccccc3C(=O)OC)NC2=O)cc1
InChIInChI=1S/C20H16N2O5S/c1-26-18(24)13-9-7-12(8-10-13)11-16-17(23)22-20(28-16)21-15-6-4-3-5-14(15)19(25)27-2/h3-11H,1-2H3,(H,21,22,23)/b16-11-
InChIKeyVQDVNMGBZSOBNQ-WJDWOHSUSA-N
MW396.42 g/mol
LogP3.15
Rot. Bonds4

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

methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135834801) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135834801
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Namemethyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/c3ccccc3C(=O)OC)NC2=O)cc1
InChIInChI=1S/C20H16N2O5S/c1-26-18(24)13-9-7-12(8-10-13)11-16-17(23)22-20(28-16)21-15-6-4-3-5-14(15)19(25)27-2/h3-11H,1-2H3,(H,21,22,23)/b16-11-
InChIKeyVQDVNMGBZSOBNQ-WJDWOHSUSA-N
XLogP3.15
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

methyl 4-[(Z)-[2-(2-carbamoylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135834508
methyl 2-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834827
methyl 2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834762
methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136
methyl 2-[[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834802
methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
methyl 4-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135619466
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
4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135955260
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 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135834801) is methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/C=C2\S/C(=N/c3ccccc3C(=O)OC)NC2=O)cc1.
What is the InChIKey of methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is VQDVNMGBZSOBNQ-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-26-18(24)13-9-7-12(8-10-13)11-16-17(23)22-20(28-16)21-15-6-4-3-5-14(15)19(25)27-2/h3-11H,1-2H3,(H,21,22,23)/b16-11-.
What are the key properties of methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 396.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135834801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).