5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H20N6O2S — CID 78108138

IUPAC5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(c2ccc(-n3cnc4ccc(C=C5SC(=O)NC5=O)nc43)cc2)CC1
InChIInChI=1S/C21H20N6O2S/c1-25-8-10-26(11-9-25)15-3-5-16(6-4-15)27-13-22-17-7-2-14(23-19(17)27)12-18-20(28)24-21(29)30-18/h2-7,12-13H,8-11H2,1H3,(H,24,28,29)
InChIKeyBGGFTFLLZPPUBA-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.50
Rot. Bonds3

About 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 78108138) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID78108138
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(c2ccc(-n3cnc4ccc(C=C5SC(=O)NC5=O)nc43)cc2)CC1
InChIInChI=1S/C21H20N6O2S/c1-25-8-10-26(11-9-25)15-3-5-16(6-4-15)27-13-22-17-7-2-14(23-19(17)27)12-18-20(28)24-21(29)30-18/h2-7,12-13H,8-11H2,1H3,(H,24,28,29)
InChIKeyBGGFTFLLZPPUBA-UHFFFAOYSA-N
XLogP2.50
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71550649
(5Z)-5-[[3-(1-tert-butyl-2,3-dihydroindol-5-yl)imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 172766225
(5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71550646
(5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89493865
5-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 78107858
(5Z)-5-[[3-[4-(4-propylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89494021
(5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71549110
(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 148796335
(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310677
5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 78107806
(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339263
(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339492

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 78108138) is 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN1CCN(c2ccc(-n3cnc4ccc(C=C5SC(=O)NC5=O)nc43)cc2)CC1.
What is the InChIKey of 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BGGFTFLLZPPUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-25-8-10-26(11-9-25)15-3-5-16(6-4-15)27-13-22-17-7-2-14(23-19(17)27)12-18-20(28)24-21(29)30-18/h2-7,12-13H,8-11H2,1H3,(H,24,28,29).
What are the key properties of 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 420.50 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 78108138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).