5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C29H25N3O3S — CID 3816677

About 5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3816677) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is 5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3816677
• Molecular Formula: C29H25N3O3S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.16
• IUPAC Name: 5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cccc(OCCCOc3ccc(C)cc3)c2)C(=O)N=C2SC=C(c3ccccc3)N21
• InChI: InChI=1S/C29H25N3O3S/c1-20-11-13-23(14-12-20)34-15-6-16-35-24-10-5-7-21(17-24)18-25-27(30)32-26(22-8-3-2-4-9-22)19-36-29(32)31-28(25)33/h2-5,7-14,17-19,30H,6,15-16H2,1H3/b25-18?,30-27+
• InChIKey: PYMQHDDLARZKRT-DEXYEJKISA-N
• XLogP: 6.15
• TPSA: 74.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	6.15
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 5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 3816677) is 5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cccc(OCCCOc3ccc(C)cc3)c2)C(=O)N=C2SC=C(c3ccccc3)N21.

What is the InChIKey of 5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is PYMQHDDLARZKRT-DEXYEJKISA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-20-11-13-23(14-12-20)34-15-6-16-35-24-10-5-7-21(17-24)18-25-27(30)32-26(22-8-3-2-4-9-22)19-36-29(32)31-28(25)33/h2-5,7-14,17-19,30H,6,15-16H2,1H3/b25-18?,30-27+.

What are the key properties of 5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 495.60 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3816677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).