6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C24H19ClN4O2S — CID 3450069

About 6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one

6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3450069) has the molecular formula C24H19ClN4O2S and a molecular weight of 462.96 g/mol. Its IUPAC name is 6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3450069
• Molecular Formula: C24H19ClN4O2S
• Molecular Weight: 462.96 g/mol
• Exact Mass: 462.09
• IUPAC Name: 6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cn(CCCOc3ccccc3Cl)c3ccccc23)C(=O)N=C2SC=CN21
• InChI: InChI=1S/C24H19ClN4O2S/c25-19-7-2-4-9-21(19)31-12-5-10-28-15-16(17-6-1-3-8-20(17)28)14-18-22(26)29-11-13-32-24(29)27-23(18)30/h1-4,6-9,11,13-15,26H,5,10,12H2/b18-14?,26-22-
• InChIKey: HPSQOFAXJUEKJH-WZLXABJSSA-N
• XLogP: 5.54
• TPSA: 70.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.96
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 3450069) is 6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cn(CCCOc3ccccc3Cl)c3ccccc23)C(=O)N=C2SC=CN21.

What is the InChIKey of 6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is HPSQOFAXJUEKJH-WZLXABJSSA-N. The full InChI is InChI=1S/C24H19ClN4O2S/c25-19-7-2-4-9-21(19)31-12-5-10-28-15-16(17-6-1-3-8-20(17)28)14-18-22(26)29-11-13-32-24(29)27-23(18)30/h1-4,6-9,11,13-15,26H,5,10,12H2/b18-14?,26-22-.

What are the key properties of 6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 462.96 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3450069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).