(5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

C22H23N5O2S — CID 89494284

IUPAC(5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCN(CC)Cc1cccc(-c2cnc3ccc(/C=C4\SC(=O)NC4=O)nn23)c1
InChIInChI=1S/C22H23N5O2S/c1-3-10-26(4-2)14-15-6-5-7-16(11-15)18-13-23-20-9-8-17(25-27(18)20)12-19-21(28)24-22(29)30-19/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,24,28,29)/b19-12-
InChIKeyWWAJYZGFLWIREO-UNOMPAQXSA-N
MW421.53 g/mol
LogP3.95
Rot. Bonds7

About (5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89494284) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID89494284
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name(5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCN(CC)Cc1cccc(-c2cnc3ccc(/C=C4\SC(=O)NC4=O)nn23)c1
InChIInChI=1S/C22H23N5O2S/c1-3-10-26(4-2)14-15-6-5-7-16(11-15)18-13-23-20-9-8-17(25-27(18)20)12-19-21(28)24-22(29)30-19/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,24,28,29)/b19-12-
InChIKeyWWAJYZGFLWIREO-UNOMPAQXSA-N
XLogP3.95
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.95
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 (5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89494284) is (5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCCN(CC)Cc1cccc(-c2cnc3ccc(/C=C4\SC(=O)NC4=O)nn23)c1.
What is the InChIKey of (5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WWAJYZGFLWIREO-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-3-10-26(4-2)14-15-6-5-7-16(11-15)18-13-23-20-9-8-17(25-27(18)20)12-19-21(28)24-22(29)30-19/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,24,28,29)/b19-12-.
What are the key properties of (5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 421.53 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[3-[[ethyl(propyl)amino]methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89494284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).