5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione

C18H18N3O3S+ — CID 163606389

IUPAC5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione
SMILESCN(CCOc1ccc(C=C2SC(=O)[NH2+]C2=O)cc1)c1ccccn1
InChIInChI=1S/C18H17N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,12H,10-11H2,1H3,(H,20,22,23)/p+1
InChIKeyHCDYSWMAMRPMST-UHFFFAOYSA-O
MW356.43 g/mol
LogP1.89
Rot. Bonds6

About 5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione

5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione (PubChem CID 163606389) has the molecular formula C18H18N3O3S+ and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione
PubChem CID163606389
Molecular FormulaC18H18N3O3S+
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione
SMILESCN(CCOc1ccc(C=C2SC(=O)[NH2+]C2=O)cc1)c1ccccn1
InChIInChI=1S/C18H17N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,12H,10-11H2,1H3,(H,20,22,23)/p+1
InChIKeyHCDYSWMAMRPMST-UHFFFAOYSA-O
XLogP1.89
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.89
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 5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione?
The IUPAC name of 5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione (CID 163606389) is 5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione?
The canonical SMILES for 5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione is CN(CCOc1ccc(C=C2SC(=O)[NH2+]C2=O)cc1)c1ccccn1.
What is the InChIKey of 5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione?
The InChIKey is HCDYSWMAMRPMST-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,12H,10-11H2,1H3,(H,20,22,23)/p+1.
What are the key properties of 5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione?
5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione has a molecular weight of 356.43 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione is sourced from PubChem (CID 163606389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).