(2E)-2-phenacylidene-1,3-thiazolidin-4-one

C11H9NO2S — CID 870646

IUPAC(2E)-2-phenacylidene-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=C/C(=O)c2ccccc2)N1
InChIInChI=1S/C11H9NO2S/c13-9(8-4-2-1-3-5-8)6-11-12-10(14)7-15-11/h1-6H,7H2,(H,12,14)/b11-6+
InChIKeyBTDQKQGXDXRJGG-IZZDOVSWSA-N
MW219.27 g/mol
LogP1.57
Rot. Bonds2

About (2E)-2-phenacylidene-1,3-thiazolidin-4-one

(2E)-2-phenacylidene-1,3-thiazolidin-4-one (PubChem CID 870646) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is (2E)-2-phenacylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-phenacylidene-1,3-thiazolidin-4-one
PubChem CID870646
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name(2E)-2-phenacylidene-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=C/C(=O)c2ccccc2)N1
InChIInChI=1S/C11H9NO2S/c13-9(8-4-2-1-3-5-8)6-11-12-10(14)7-15-11/h1-6H,7H2,(H,12,14)/b11-6+
InChIKeyBTDQKQGXDXRJGG-IZZDOVSWSA-N
XLogP1.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 5715382
(2E)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 6221738
(2E)-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 6248443
2-[2-(4-Methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 830027
(2E)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 5742533
4-Methyl-6-oxo-2-[(2-oxo-2-phenylethyl)sulfanyl]-1,6-dihydropyridine-3-carbonitrile
CID 659179
(2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 2120108
5-[(4-Benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 46231483
(E)-5-[4-(3-Phenyl-2-propenoyl)benzyl]thiazolidine-2,4-dione
CID 14459942
5-[[4-(2-Phenylacetyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 15751796
(5Z)-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53376469
2-[2-(4-Chlorophenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 870635

Frequently Asked Questions

What is the IUPAC name of (2E)-2-phenacylidene-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-phenacylidene-1,3-thiazolidin-4-one (CID 870646) is (2E)-2-phenacylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-phenacylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-phenacylidene-1,3-thiazolidin-4-one is O=C1CS/C(=C/C(=O)c2ccccc2)N1.
What is the InChIKey of (2E)-2-phenacylidene-1,3-thiazolidin-4-one?
The InChIKey is BTDQKQGXDXRJGG-IZZDOVSWSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-9(8-4-2-1-3-5-8)6-11-12-10(14)7-15-11/h1-6H,7H2,(H,12,14)/b11-6+.
What are the key properties of (2E)-2-phenacylidene-1,3-thiazolidin-4-one?
(2E)-2-phenacylidene-1,3-thiazolidin-4-one has a molecular weight of 219.27 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-phenacylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 870646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).