methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C20H16N4O5S — CID 46838166

IUPACmethyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\NC(=O)c2ccccc2)N(NC(=O)c2ccccc2)C1=O
InChIInChI=1S/C20H16N4O5S/c1-29-16(25)12-15-19(28)24(23-18(27)14-10-6-3-7-11-14)20(30-15)22-21-17(26)13-8-4-2-5-9-13/h2-12H,1H3,(H,21,26)(H,23,27)/b15-12-,22-20-
InChIKeyWSGAQXHAIYFMAB-DEJOTLEZSA-N
MW424.44 g/mol
LogP1.66
Rot. Bonds5

About methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 46838166) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID46838166
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC Namemethyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\NC(=O)c2ccccc2)N(NC(=O)c2ccccc2)C1=O
InChIInChI=1S/C20H16N4O5S/c1-29-16(25)12-15-19(28)24(23-18(27)14-10-6-3-7-11-14)20(30-15)22-21-17(26)13-8-4-2-5-9-13/h2-12H,1H3,(H,21,26)(H,23,27)/b15-12-,22-20-
InChIKeyWSGAQXHAIYFMAB-DEJOTLEZSA-N
XLogP1.66
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (2Z)-[2-{[(4-methylphenyl)carbonyl]amino}-4-oxo-1,3-thiazol-5(4H)-ylidene]ethanoate
CID 135408458
(2Z)-{(2E)-3-methyl-4-oxo-2-[2-(phenylcarbonyl)hydrazinylidene]-1,3-thiazolidin-5-ylidene}ethanoic acid
CID 6882298
Methyl [3-allyl-2-(benzoylhydrazono)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6882452
methyl (2Z)-{2-[(biphenyl-4-ylcarbonyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene}ethanoate
CID 135489775
(E)-methyl 2-(2-benzamido-4-oxothiazol-5(4H)-ylidene)acetate
CID 135455922
methyl (2E)-{4-oxo-2-[2-(phenylcarbonyl)hydrazinyl]-1,3-thiazol-5(4H)-ylidene}ethanoate
CID 135432758
methyl (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135470004
methyl (2E)-[2-{2-[(2-methylphenyl)carbonyl]hydrazinyl}-4-oxo-1,3-thiazol-5(4H)-ylidene]ethanoate
CID 135432781
methyl (2E)-2-[2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 136661580
CID 136690348
CID 136690348
methyl (2Z)-2-[(2E)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate
CID 5600085
methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 46838167

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 46838166) is methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\NC(=O)c2ccccc2)N(NC(=O)c2ccccc2)C1=O.
What is the InChIKey of methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is WSGAQXHAIYFMAB-DEJOTLEZSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-29-16(25)12-15-19(28)24(23-18(27)14-10-6-3-7-11-14)20(30-15)22-21-17(26)13-8-4-2-5-9-13/h2-12H,1H3,(H,21,26)(H,23,27)/b15-12-,22-20-.
What are the key properties of methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 424.44 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2Z)-3-benzamido-2-(benzoylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 46838166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).