(5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C17H16N4O2S — CID 87310717

IUPAC(5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(CCc1ccccc1)c1nccc(/C=C2/SC(=O)NC2=O)n1
InChIInChI=1S/C17H16N4O2S/c1-21(10-8-12-5-3-2-4-6-12)16-18-9-7-13(19-16)11-14-15(22)20-17(23)24-14/h2-7,9,11H,8,10H2,1H3,(H,20,22,23)/b14-11+
InChIKeyIIKRYKWIFVWSNA-SDNWHVSQSA-N
MW340.41 g/mol
LogP2.48
Rot. Bonds5

About (5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87310717) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87310717
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(CCc1ccccc1)c1nccc(/C=C2/SC(=O)NC2=O)n1
InChIInChI=1S/C17H16N4O2S/c1-21(10-8-12-5-3-2-4-6-12)16-18-9-7-13(19-16)11-14-15(22)20-17(23)24-14/h2-7,9,11H,8,10H2,1H3,(H,20,22,23)/b14-11+
InChIKeyIIKRYKWIFVWSNA-SDNWHVSQSA-N
XLogP2.48
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87310717) is (5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(CCc1ccccc1)c1nccc(/C=C2/SC(=O)NC2=O)n1.
What is the InChIKey of (5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IIKRYKWIFVWSNA-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-21(10-8-12-5-3-2-4-6-12)16-18-9-7-13(19-16)11-14-15(22)20-17(23)24-14/h2-7,9,11H,8,10H2,1H3,(H,20,22,23)/b14-11+.
What are the key properties of (5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 340.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87310717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).