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

C25H22N4O2S — CID 6396876

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

(6E)-5-imino-2-methyl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6396876) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is (6E)-5-imino-2-methyl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-5-imino-2-methyl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6396876
• Molecular Formula: C25H22N4O2S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.15
• IUPAC Name: (6E)-5-imino-2-methyl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)/C(=O)N=C2SC(C)=CN2/1
• InChI: InChI=1S/C25H22N4O2S/c1-17-15-29-23(26)21(24(30)27-25(29)32-17)14-18-16-28(22-11-6-5-10-20(18)22)12-7-13-31-19-8-3-2-4-9-19/h2-6,8-11,14-16,26H,7,12-13H2,1H3/b21-14+,26-23-
• InChIKey: PMTIBESCFQQNOG-RVOSABIYSA-N
• XLogP: 5.28
• 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	442.54
LogP ≤ 5	5.28
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 (6E)-5-imino-2-methyl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-5-imino-2-methyl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 6396876) is (6E)-5-imino-2-methyl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-5-imino-2-methyl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)/C(=O)N=C2SC(C)=CN2/1.

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

The InChIKey is PMTIBESCFQQNOG-RVOSABIYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-17-15-29-23(26)21(24(30)27-25(29)32-17)14-18-16-28(22-11-6-5-10-20(18)22)12-7-13-31-19-8-3-2-4-9-19/h2-6,8-11,14-16,26H,7,12-13H2,1H3/b21-14+,26-23-.

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

(6E)-5-imino-2-methyl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 442.54 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-5-imino-2-methyl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6396876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).