2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide

C13H17N3O3S — CID 89384091

IUPAC2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
SMILESCCN1C(=O)CSC1=C=C(C#N)C(=O)NC(C)(C)CO
InChIInChI=1S/C13H17N3O3S/c1-4-16-10(18)7-20-11(16)5-9(6-14)12(19)15-13(2,3)8-17/h17H,4,7-8H2,1-3H3,(H,15,19)
InChIKeyFSZZCSZXXUIGRV-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.36
Rot. Bonds4

About 2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide

2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide (PubChem CID 89384091) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
PubChem CID89384091
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
SMILESCCN1C(=O)CSC1=C=C(C#N)C(=O)NC(C)(C)CO
InChIInChI=1S/C13H17N3O3S/c1-4-16-10(18)7-20-11(16)5-9(6-14)12(19)15-13(2,3)8-17/h17H,4,7-8H2,1-3H3,(H,15,19)
InChIKeyFSZZCSZXXUIGRV-UHFFFAOYSA-N
XLogP0.36
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide (CID 89384091) is 2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide is CCN1C(=O)CSC1=C=C(C#N)C(=O)NC(C)(C)CO.
What is the InChIKey of 2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The InChIKey is FSZZCSZXXUIGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-4-16-10(18)7-20-11(16)5-9(6-14)12(19)15-13(2,3)8-17/h17H,4,7-8H2,1-3H3,(H,15,19).
What are the key properties of 2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide has a molecular weight of 295.36 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide is sourced from PubChem (CID 89384091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).