5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C17H16N4O3S — CID 139713836

IUPAC5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(CCOc2ccc(C=C3SC(=O)NC3=O)nn2)nc1
InChIInChI=1S/C17H16N4O3S/c1-2-11-3-4-12(18-10-11)7-8-24-15-6-5-13(20-21-15)9-14-16(22)19-17(23)25-14/h3-6,9-10H,2,7-8H2,1H3,(H,19,22,23)
InChIKeyVRMDRBQCALCCMK-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.38
Rot. Bonds6

About 5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 139713836) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID139713836
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(CCOc2ccc(C=C3SC(=O)NC3=O)nn2)nc1
InChIInChI=1S/C17H16N4O3S/c1-2-11-3-4-12(18-10-11)7-8-24-15-6-5-13(20-21-15)9-14-16(22)19-17(23)25-14/h3-6,9-10H,2,7-8H2,1H3,(H,19,22,23)
InChIKeyVRMDRBQCALCCMK-UHFFFAOYSA-N
XLogP2.38
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
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 5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 139713836) is 5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCc1ccc(CCOc2ccc(C=C3SC(=O)NC3=O)nn2)nc1.
What is the InChIKey of 5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VRMDRBQCALCCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-2-11-3-4-12(18-10-11)7-8-24-15-6-5-13(20-21-15)9-14-16(22)19-17(23)25-14/h3-6,9-10H,2,7-8H2,1H3,(H,19,22,23).
What are the key properties of 5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 356.41 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139713836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).