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

C12H14N4O3S — CID 87310667

IUPAC(5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(CO)Nc1nccc(/C=C2\SC(=O)NC2=O)n1
InChIInChI=1S/C12H14N4O3S/c1-2-7(6-17)14-11-13-4-3-8(15-11)5-9-10(18)16-12(19)20-9/h3-5,7,17H,2,6H2,1H3,(H,13,14,15)(H,16,18,19)/b9-5-
InChIKeyMOGNWBQXAUUKRN-UITAMQMPSA-N
MW294.34 g/mol
LogP0.98
Rot. Bonds5

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

(5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87310667) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is (5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87310667
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name(5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(CO)Nc1nccc(/C=C2\SC(=O)NC2=O)n1
InChIInChI=1S/C12H14N4O3S/c1-2-7(6-17)14-11-13-4-3-8(15-11)5-9-10(18)16-12(19)20-9/h3-5,7,17H,2,6H2,1H3,(H,13,14,15)(H,16,18,19)/b9-5-
InChIKeyMOGNWBQXAUUKRN-UITAMQMPSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87310667) is (5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCC(CO)Nc1nccc(/C=C2\SC(=O)NC2=O)n1.
What is the InChIKey of (5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MOGNWBQXAUUKRN-UITAMQMPSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-2-7(6-17)14-11-13-4-3-8(15-11)5-9-10(18)16-12(19)20-9/h3-5,7,17H,2,6H2,1H3,(H,13,14,15)(H,16,18,19)/b9-5-.
What are the key properties of (5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-(1-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 (5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87310667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).