(5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C12H14N4O3S — CID 87310669

IUPAC(5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(CCO)Nc1nccc(/C=C2/SC(=O)NC2=O)n1
InChIInChI=1S/C12H14N4O3S/c1-7(3-5-17)14-11-13-4-2-8(15-11)6-9-10(18)16-12(19)20-9/h2,4,6-7,17H,3,5H2,1H3,(H,13,14,15)(H,16,18,19)/b9-6+
InChIKeyDNRGQYKSEQFXPX-RMKNXTFCSA-N
MW294.34 g/mol
LogP0.98
Rot. Bonds5

About (5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87310669) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is (5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87310669
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name(5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(CCO)Nc1nccc(/C=C2/SC(=O)NC2=O)n1
InChIInChI=1S/C12H14N4O3S/c1-7(3-5-17)14-11-13-4-2-8(15-11)6-9-10(18)16-12(19)20-9/h2,4,6-7,17H,3,5H2,1H3,(H,13,14,15)(H,16,18,19)/b9-6+
InChIKeyDNRGQYKSEQFXPX-RMKNXTFCSA-N
XLogP0.98
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87310669) is (5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(CCO)Nc1nccc(/C=C2/SC(=O)NC2=O)n1.
What is the InChIKey of (5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DNRGQYKSEQFXPX-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7(3-5-17)14-11-13-4-2-8(15-11)6-9-10(18)16-12(19)20-9/h2,4,6-7,17H,3,5H2,1H3,(H,13,14,15)(H,16,18,19)/b9-6+.
What are the key properties of (5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 294.34 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(4-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87310669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).