(3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one

C21H15N5OS2 — CID 155543369

IUPAC(3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one
SMILESCc1cn2c(/C=C3/C(=O)Nc4ccccc43)c(-c3c(C)nc4sccn34)nc2s1
InChIInChI=1S/C21H15N5OS2/c1-11-10-26-16(9-14-13-5-3-4-6-15(13)23-19(14)27)17(24-21(26)29-11)18-12(2)22-20-25(18)7-8-28-20/h3-10H,1-2H3,(H,23,27)/b14-9+
InChIKeyLLMSDRGXWMRNCG-NTEUORMPSA-N
MW417.52 g/mol
LogP4.88
Rot. Bonds2

About (3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one

(3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one (PubChem CID 155543369) has the molecular formula C21H15N5OS2 and a molecular weight of 417.52 g/mol. Its IUPAC name is (3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one
PubChem CID155543369
Molecular FormulaC21H15N5OS2
Molecular Weight417.52 g/mol
Exact Mass417.07
IUPAC Name(3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one
SMILESCc1cn2c(/C=C3/C(=O)Nc4ccccc43)c(-c3c(C)nc4sccn34)nc2s1
InChIInChI=1S/C21H15N5OS2/c1-11-10-26-16(9-14-13-5-3-4-6-15(13)23-19(14)27)17(24-21(26)29-11)18-12(2)22-20-25(18)7-8-28-20/h3-10H,1-2H3,(H,23,27)/b14-9+
InChIKeyLLMSDRGXWMRNCG-NTEUORMPSA-N
XLogP4.88
TPSA63.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one (CID 155543369) is (3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one is Cc1cn2c(/C=C3/C(=O)Nc4ccccc43)c(-c3c(C)nc4sccn34)nc2s1.
What is the InChIKey of (3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one?
The InChIKey is LLMSDRGXWMRNCG-NTEUORMPSA-N. The full InChI is InChI=1S/C21H15N5OS2/c1-11-10-26-16(9-14-13-5-3-4-6-15(13)23-19(14)27)17(24-21(26)29-11)18-12(2)22-20-25(18)7-8-28-20/h3-10H,1-2H3,(H,23,27)/b14-9+.
What are the key properties of (3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one?
(3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one has a molecular weight of 417.52 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 155543369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).