(5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione

C11H12N4O2S — CID 113328892

IUPAC(5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1nccc(/C=C2/SC(=O)N(CCN)C2=O)n1
InChIInChI=1S/C11H12N4O2S/c1-7-13-4-2-8(14-7)6-9-10(16)15(5-3-12)11(17)18-9/h2,4,6H,3,5,12H2,1H3/b9-6+
InChIKeyNFJNYCCDSRAHIL-RMKNXTFCSA-N
MW264.31 g/mol
LogP0.78
Rot. Bonds3

About (5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 113328892) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is (5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID113328892
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name(5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1nccc(/C=C2/SC(=O)N(CCN)C2=O)n1
InChIInChI=1S/C11H12N4O2S/c1-7-13-4-2-8(14-7)6-9-10(16)15(5-3-12)11(17)18-9/h2,4,6H,3,5,12H2,1H3/b9-6+
InChIKeyNFJNYCCDSRAHIL-RMKNXTFCSA-N
XLogP0.78
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride
CID 21178192
(5Z)-3-(2-aminoethyl)-5-[(2,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 109375747
(5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90234725
3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 77113033
(5Z)-3-(2-aminoethyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2415283
(5E)-3-(2-aminoethyl)-5-[(4-propylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 90235754
3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 43145553
3-(2-aminoethyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 74869783
(5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 113298169
(5Z)-3-(2-aminoethyl)-5-[(2,5-difluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 43312714
(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2414261
3-(2-aminoethyl)-5-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 77055560

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 113328892) is (5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1nccc(/C=C2/SC(=O)N(CCN)C2=O)n1.
What is the InChIKey of (5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NFJNYCCDSRAHIL-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-7-13-4-2-8(14-7)6-9-10(16)15(5-3-12)11(17)18-9/h2,4,6H,3,5,12H2,1H3/b9-6+.
What are the key properties of (5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 264.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 113328892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).