2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

C15H15N3O3S — CID 2354682

IUPAC2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)CS/C2=C\C#N)cc1
InChIInChI=1S/C15H15N3O3S/c1-2-21-12-5-3-11(4-6-12)17-13(19)9-18-14(20)10-22-15(18)7-8-16/h3-7H,2,9-10H2,1H3,(H,17,19)/b15-7-
InChIKeyPSRKIDWBQNISCO-CHHVJCJISA-N
MW317.37 g/mol
LogP1.96
Rot. Bonds5

About 2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 2354682) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID2354682
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)CS/C2=C\C#N)cc1
InChIInChI=1S/C15H15N3O3S/c1-2-21-12-5-3-11(4-6-12)17-13(19)9-18-14(20)10-22-15(18)7-8-16/h3-7H,2,9-10H2,1H3,(H,17,19)/b15-7-
InChIKeyPSRKIDWBQNISCO-CHHVJCJISA-N
XLogP1.96
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 2354682) is 2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)CS/C2=C\C#N)cc1.
What is the InChIKey of 2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is PSRKIDWBQNISCO-CHHVJCJISA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-2-21-12-5-3-11(4-6-12)17-13(19)9-18-14(20)10-22-15(18)7-8-16/h3-7H,2,9-10H2,1H3,(H,17,19)/b15-7-.
What are the key properties of 2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 317.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 2354682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).