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

C15H14N4O4S — CID 139216994

IUPACmethyl (2Z)-2-[(2E)-4-oxo-3-prop-2-enyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate
SMILESC=CCN1C(=O)/C(=C/C(=O)OC)S/C1=N/NC(=O)c1ccncc1
InChIInChI=1S/C15H14N4O4S/c1-3-8-19-14(22)11(9-12(20)23-2)24-15(19)18-17-13(21)10-4-6-16-7-5-10/h3-7,9H,1,8H2,2H3,(H,17,21)/b11-9-,18-15+
InChIKeyAKOCFYAMJJRSBZ-ZHJZGTJDSA-N
MW346.37 g/mol
LogP0.90
Rot. Bonds5

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

methyl (2Z)-2-[(2E)-4-oxo-3-prop-2-enyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139216994) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is methyl (2Z)-2-[(2E)-4-oxo-3-prop-2-enyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2E)-4-oxo-3-prop-2-enyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139216994
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Namemethyl (2Z)-2-[(2E)-4-oxo-3-prop-2-enyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate
SMILESC=CCN1C(=O)/C(=C/C(=O)OC)S/C1=N/NC(=O)c1ccncc1
InChIInChI=1S/C15H14N4O4S/c1-3-8-19-14(22)11(9-12(20)23-2)24-15(19)18-17-13(21)10-4-6-16-7-5-10/h3-7,9H,1,8H2,2H3,(H,17,21)/b11-9-,18-15+
InChIKeyAKOCFYAMJJRSBZ-ZHJZGTJDSA-N
XLogP0.90
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-4-oxo-3-prop-2-enyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2E)-4-oxo-3-prop-2-enyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate (CID 139216994) is methyl (2Z)-2-[(2E)-4-oxo-3-prop-2-enyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2E)-4-oxo-3-prop-2-enyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2E)-4-oxo-3-prop-2-enyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate is C=CCN1C(=O)/C(=C/C(=O)OC)S/C1=N/NC(=O)c1ccncc1.
What is the InChIKey of methyl (2Z)-2-[(2E)-4-oxo-3-prop-2-enyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is AKOCFYAMJJRSBZ-ZHJZGTJDSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-3-8-19-14(22)11(9-12(20)23-2)24-15(19)18-17-13(21)10-4-6-16-7-5-10/h3-7,9H,1,8H2,2H3,(H,17,21)/b11-9-,18-15+.
What are the key properties of methyl (2Z)-2-[(2E)-4-oxo-3-prop-2-enyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2E)-4-oxo-3-prop-2-enyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 346.37 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2E)-4-oxo-3-prop-2-enyl-2-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139216994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).