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

C22H20N6O3S — CID 71550649

IUPAC(5Z)-5-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(C(=O)c2cccc(-n3cnc4ccc(/C=C5\SC(=O)NC5=O)nc43)c2)CC1
InChIInChI=1S/C22H20N6O3S/c1-26-7-9-27(10-8-26)21(30)14-3-2-4-16(11-14)28-13-23-17-6-5-15(24-19(17)28)12-18-20(29)25-22(31)32-18/h2-6,11-13H,7-10H2,1H3,(H,25,29,31)/b18-12-
InChIKeyVOSIVKOWHYRGSM-PDGQHHTCSA-N
MW448.51 g/mol
LogP2.13
Rot. Bonds3

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

(5Z)-5-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 71550649) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID71550649
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name(5Z)-5-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(C(=O)c2cccc(-n3cnc4ccc(/C=C5\SC(=O)NC5=O)nc43)c2)CC1
InChIInChI=1S/C22H20N6O3S/c1-26-7-9-27(10-8-26)21(30)14-3-2-4-16(11-14)28-13-23-17-6-5-15(24-19(17)28)12-18-20(29)25-22(31)32-18/h2-6,11-13H,7-10H2,1H3,(H,25,29,31)/b18-12-
InChIKeyVOSIVKOWHYRGSM-PDGQHHTCSA-N
XLogP2.13
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (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) is (5Z)-5-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN1CCN(C(=O)c2cccc(-n3cnc4ccc(/C=C5\SC(=O)NC5=O)nc43)c2)CC1.
What is the InChIKey of (5Z)-5-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VOSIVKOWHYRGSM-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-26-7-9-27(10-8-26)21(30)14-3-2-4-16(11-14)28-13-23-17-6-5-15(24-19(17)28)12-18-20(29)25-22(31)32-18/h2-6,11-13H,7-10H2,1H3,(H,25,29,31)/b18-12-.
What are the key properties of (5Z)-5-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 448.51 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71550649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).