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

C30H24N4O3S — CID 3604447

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

5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3604447) has the molecular formula C30H24N4O3S and a molecular weight of 520.61 g/mol. Its IUPAC name is 5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3604447
• Molecular Formula: C30H24N4O3S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.16
• IUPAC Name: 5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cn(CCOc3ccccc3OC)c3ccccc23)C(=O)N=C2SC=C(c3ccccc3)N21
• InChI: InChI=1S/C30H24N4O3S/c1-36-26-13-7-8-14-27(26)37-16-15-33-18-21(22-11-5-6-12-24(22)33)17-23-28(31)34-25(20-9-3-2-4-10-20)19-38-30(34)32-29(23)35/h2-14,17-19,31H,15-16H2,1H3/b23-17?,31-28+
• InChIKey: ATYKIHBDHBJLMV-KYHOTKMWSA-N
• XLogP: 6.03
• TPSA: 79.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 3604447) is 5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cn(CCOc3ccccc3OC)c3ccccc23)C(=O)N=C2SC=C(c3ccccc3)N21.

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

The InChIKey is ATYKIHBDHBJLMV-KYHOTKMWSA-N. The full InChI is InChI=1S/C30H24N4O3S/c1-36-26-13-7-8-14-27(26)37-16-15-33-18-21(22-11-5-6-12-24(22)33)17-23-28(31)34-25(20-9-3-2-4-10-20)19-38-30(34)32-29(23)35/h2-14,17-19,31H,15-16H2,1H3/b23-17?,31-28+.

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

5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 520.61 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3604447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).