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

C16H15N3O4S — CID 6882452

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

methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 6882452) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate
• PubChem CID: 6882452
• Molecular Formula: C16H15N3O4S
• Molecular Weight: 345.38 g/mol
• Exact Mass: 345.08
• IUPAC Name: methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate
• SMILES: C=CCN1C(=O)/C(=C/C(=O)OC)S/C1=N\NC(=O)c1ccccc1
• InChI: InChI=1S/C16H15N3O4S/c1-3-9-19-15(22)12(10-13(20)23-2)24-16(19)18-17-14(21)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3,(H,17,21)/b12-10-,18-16-
• InChIKey: NQNZJAWNVOSNGV-XOMYGGGSSA-N
• XLogP: 1.51
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.38
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate?

The IUPAC name of methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate (CID 6882452) is methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate.

What is the SMILES notation for methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate?

The canonical SMILES for methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate is C=CCN1C(=O)/C(=C/C(=O)OC)S/C1=N\NC(=O)c1ccccc1.

What is the InChIKey of methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate?

The InChIKey is NQNZJAWNVOSNGV-XOMYGGGSSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-3-9-19-15(22)12(10-13(20)23-2)24-16(19)18-17-14(21)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3,(H,17,21)/b12-10-,18-16-.

What are the key properties of methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate?

methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 345.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(2Z)-2-(benzoylhydrazinylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 6882452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).