(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

C21H19FN6OS2 — CID 71550646

IUPAC(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
SMILESCN1CCN(c2ccc(-n3cnc4ccc(/C=C5\SC(=S)NC5=O)nc43)cc2F)CC1
InChIInChI=1S/C21H19FN6OS2/c1-26-6-8-27(9-7-26)17-5-3-14(11-15(17)22)28-12-23-16-4-2-13(24-19(16)28)10-18-20(29)25-21(30)31-18/h2-5,10-12H,6-9H2,1H3,(H,25,29,30)/b18-10-
InChIKeyZITWHASDCBTBJX-ZDLGFXPLSA-N
MW454.56 g/mol
LogP2.80
Rot. Bonds3

About (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

(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 (PubChem CID 71550646) has the molecular formula C21H19FN6OS2 and a molecular weight of 454.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71550646
Molecular FormulaC21H19FN6OS2
Molecular Weight454.56 g/mol
Exact Mass454.10
IUPAC Name(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
SMILESCN1CCN(c2ccc(-n3cnc4ccc(/C=C5\SC(=S)NC5=O)nc43)cc2F)CC1
InChIInChI=1S/C21H19FN6OS2/c1-26-6-8-27(9-7-26)17-5-3-14(11-15(17)22)28-12-23-16-4-2-13(24-19(16)28)10-18-20(29)25-21(30)31-18/h2-5,10-12H,6-9H2,1H3,(H,25,29,30)/b18-10-
InChIKeyZITWHASDCBTBJX-ZDLGFXPLSA-N
XLogP2.80
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.80
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': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN(c2ccc(-n3cnc4ccc(/C=C5\SC(=S)NC5=O)nc43)cc2F)CC1.
What is the InChIKey of (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?
The InChIKey is ZITWHASDCBTBJX-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H19FN6OS2/c1-26-6-8-27(9-7-26)17-5-3-14(11-15(17)22)28-12-23-16-4-2-13(24-19(16)28)10-18-20(29)25-21(30)31-18/h2-5,10-12H,6-9H2,1H3,(H,25,29,30)/b18-10-.
What are the key properties of (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?
(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 has a molecular weight of 454.56 g/mol, XLogP of 2.80, 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-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71550646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).