(2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide

C13H19N3O3S — CID 87519141

IUPAC(2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
SMILESCCN1C(=O)CS/C1=C(/C#N)C(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C13H19N3O3S/c1-4-16-11(18)7-20-13(16)9(5-14)12(19)15-10(6-17)8(2)3/h8,10,17H,4,6-7H2,1-3H3,(H,15,19)/b13-9-/t10-/m1/s1
InChIKeyMWZCIQDEPUIETO-PEHNMLCRSA-N
MW297.38 g/mol
LogP0.45
Rot. Bonds5

About (2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide

(2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide (PubChem CID 87519141) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
PubChem CID87519141
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name(2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
SMILESCCN1C(=O)CS/C1=C(/C#N)C(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C13H19N3O3S/c1-4-16-11(18)7-20-13(16)9(5-14)12(19)15-10(6-17)8(2)3/h8,10,17H,4,6-7H2,1-3H3,(H,15,19)/b13-9-/t10-/m1/s1
InChIKeyMWZCIQDEPUIETO-PEHNMLCRSA-N
XLogP0.45
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.45
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 (2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide?
The IUPAC name of (2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide (CID 87519141) is (2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide?
The canonical SMILES for (2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide is CCN1C(=O)CS/C1=C(/C#N)C(=O)N[C@H](CO)C(C)C.
What is the InChIKey of (2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide?
The InChIKey is MWZCIQDEPUIETO-PEHNMLCRSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-16-11(18)7-20-13(16)9(5-14)12(19)15-10(6-17)8(2)3/h8,10,17H,4,6-7H2,1-3H3,(H,15,19)/b13-9-/t10-/m1/s1.
What are the key properties of (2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide?
(2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide has a molecular weight of 297.38 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 87519141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).