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

C12H19N3O3S — CID 15976823

IUPAC(2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
SMILESCCN1C/S(=C(\C#N)C(=O)NC(C)(C)CO)CC1=O
InChIInChI=1S/C12H19N3O3S/c1-4-15-8-19(6-10(15)17)9(5-13)11(18)14-12(2,3)7-16/h16H,4,6-8H2,1-3H3,(H,14,18)
InChIKeyJAXOSSJDBKKEPO-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.34
Rot. Bonds4

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

(2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide (PubChem CID 15976823) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
PubChem CID15976823
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name(2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
SMILESCCN1C/S(=C(\C#N)C(=O)NC(C)(C)CO)CC1=O
InChIInChI=1S/C12H19N3O3S/c1-4-15-8-19(6-10(15)17)9(5-13)11(18)14-12(2,3)7-16/h16H,4,6-8H2,1-3H3,(H,14,18)
InChIKeyJAXOSSJDBKKEPO-UHFFFAOYSA-N
XLogP-0.34
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 58796451
(2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 59203005
2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 72988404
2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 89384091
2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 143242332
(2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 11507472
(2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 11644896
N-(1-hydroxy-2-methylpropan-2-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 43393259
n-(1-Hydroxypropan-2-yl)-3-(2-oxothiazolidin-3-yl)propanamide
CID 43418685
N-(1-hydroxy-2-methylpropan-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 43500753
N-[3-(hydroxymethyl)pentan-3-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 62519953
N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 64555443

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?
The IUPAC name of (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide (CID 15976823) is (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide.
What is the SMILES notation for (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?
The canonical SMILES for (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide is CCN1C/S(=C(\C#N)C(=O)NC(C)(C)CO)CC1=O.
What is the InChIKey of (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?
The InChIKey is JAXOSSJDBKKEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-15-8-19(6-10(15)17)9(5-13)11(18)14-12(2,3)7-16/h16H,4,6-8H2,1-3H3,(H,14,18).
What are the key properties of (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?
(2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide has a molecular weight of 285.37 g/mol, XLogP of -0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide is sourced from PubChem (CID 15976823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).