methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate

C18H14N4O4S — CID 139216977

IUPACmethyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\NC(=O)c2ccncc2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H14N4O4S/c1-26-15(23)11-14-17(25)22(13-5-3-2-4-6-13)18(27-14)21-20-16(24)12-7-9-19-10-8-12/h2-11H,1H3,(H,20,24)/b14-11-,21-18-
InChIKeyBRLKGCXYALNXOK-GNIAVMTESA-N
MW382.40 g/mol
LogP1.92
Rot. Bonds4

About methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139216977) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139216977
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Namemethyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\NC(=O)c2ccncc2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H14N4O4S/c1-26-15(23)11-14-17(25)22(13-5-3-2-4-6-13)18(27-14)21-20-16(24)12-7-9-19-10-8-12/h2-11H,1H3,(H,20,24)/b14-11-,21-18-
InChIKeyBRLKGCXYALNXOK-GNIAVMTESA-N
XLogP1.92
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 51.92
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'}, {'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-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate (CID 139216977) is methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\NC(=O)c2ccncc2)N(c2ccccc2)C1=O.
What is the InChIKey of methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is BRLKGCXYALNXOK-GNIAVMTESA-N. The full InChI is InChI=1S/C18H14N4O4S/c1-26-15(23)11-14-17(25)22(13-5-3-2-4-6-13)18(27-14)21-20-16(24)12-7-9-19-10-8-12/h2-11H,1H3,(H,20,24)/b14-11-,21-18-.
What are the key properties of methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 382.40 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139216977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).