methyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C14H13N3O4S — CID 135432756

IUPACmethyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N/NC(=O)c2ccc(C)cc2)NC1=O
InChIInChI=1S/C14H13N3O4S/c1-8-3-5-9(6-4-8)12(19)16-17-14-15-13(20)10(22-14)7-11(18)21-2/h3-7H,1-2H3,(H,16,19)(H,15,17,20)/b10-7-
InChIKeyVIGTUKVYBPTTML-YFHOEESVSA-N
MW319.34 g/mol
LogP0.92
Rot. Bonds3

About methyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135432756) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is methyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135432756
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Namemethyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N/NC(=O)c2ccc(C)cc2)NC1=O
InChIInChI=1S/C14H13N3O4S/c1-8-3-5-9(6-4-8)12(19)16-17-14-15-13(20)10(22-14)7-11(18)21-2/h3-7H,1-2H3,(H,16,19)(H,15,17,20)/b10-7-
InChIKeyVIGTUKVYBPTTML-YFHOEESVSA-N
XLogP0.92
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.92
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 135432756) is methyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N/NC(=O)c2ccc(C)cc2)NC1=O.
What is the InChIKey of methyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is VIGTUKVYBPTTML-YFHOEESVSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-8-3-5-9(6-4-8)12(19)16-17-14-15-13(20)10(22-14)7-11(18)21-2/h3-7H,1-2H3,(H,16,19)(H,15,17,20)/b10-7-.
What are the key properties of methyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 319.34 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2E)-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135432756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).