6-chloro-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

C21H14ClN5OS2 — CID 155531361

About 6-chloro-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

6-chloro-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 155531361) has the molecular formula C21H14ClN5OS2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 6-chloro-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: 6-chloro-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: 155531361
• Molecular Formula: C21H14ClN5OS2
• Molecular Weight: 451.96 g/mol
• Exact Mass: 451.03
• IUPAC Name: 6-chloro-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
• SMILES: Cc1cn2c(C=C3C(=O)Nc4cc(Cl)ccc43)c(-c3c(C)nc4sccn34)nc2s1
• InChI: InChI=1S/C21H14ClN5OS2/c1-10-9-27-16(8-14-13-4-3-12(22)7-15(13)24-19(14)28)17(25-21(27)30-10)18-11(2)23-20-26(18)5-6-29-20/h3-9H,1-2H3,(H,24,28)
• InChIKey: ZSVVMCGDZNCTOX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 63.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.96
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-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 6-chloro-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 155531361) is 6-chloro-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 6-chloro-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 6-chloro-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=C3C(=O)Nc4cc(Cl)ccc43)c(-c3c(C)nc4sccn34)nc2s1.

What is the InChIKey of 6-chloro-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 ZSVVMCGDZNCTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5OS2/c1-10-9-27-16(8-14-13-4-3-12(22)7-15(13)24-19(14)28)17(25-21(27)30-10)18-11(2)23-20-26(18)5-6-29-20/h3-9H,1-2H3,(H,24,28).

What are the key properties of 6-chloro-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?

6-chloro-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 451.96 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-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 155531361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).