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

C12H17N3O3S — CID 11507472

IUPAC(2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
SMILESCCN1C(=O)CS/C1=C(\C#N)C(=O)NC(C)(C)CO
InChIInChI=1S/C12H17N3O3S/c1-4-15-9(17)6-19-11(15)8(5-13)10(18)14-12(2,3)7-16/h16H,4,6-7H2,1-3H3,(H,14,18)/b11-8+
InChIKeyQABXXQBUHYXLSN-DHZHZOJOSA-N
MW283.35 g/mol
LogP0.20
Rot. Bonds4

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

(2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide (PubChem CID 11507472) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
PubChem CID11507472
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name(2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
SMILESCCN1C(=O)CS/C1=C(\C#N)C(=O)NC(C)(C)CO
InChIInChI=1S/C12H17N3O3S/c1-4-15-9(17)6-19-11(15)8(5-13)10(18)14-12(2,3)7-16/h16H,4,6-7H2,1-3H3,(H,14,18)/b11-8+
InChIKeyQABXXQBUHYXLSN-DHZHZOJOSA-N
XLogP0.20
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.20
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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Related Compounds

(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
(2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 87519141
(2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(3-hydroxyprop-1-en-2-yl)acetamide
CID 89100163
(2E)-2-amino-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 89110050
2-cyano-3-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 89384091
(2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 11644896
(2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-1-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 15976823
(2Z)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxypropan-2-yl)acetamide
CID 143042607

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?
The IUPAC name of (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide (CID 11507472) is (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-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-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?
The canonical SMILES for (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide is CCN1C(=O)CS/C1=C(\C#N)C(=O)NC(C)(C)CO.
What is the InChIKey of (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?
The InChIKey is QABXXQBUHYXLSN-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-4-15-9(17)6-19-11(15)8(5-13)10(18)14-12(2,3)7-16/h16H,4,6-7H2,1-3H3,(H,14,18)/b11-8+.
What are the key properties of (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?
(2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide has a molecular weight of 283.35 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide is sourced from PubChem (CID 11507472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).