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

C29H21ClN4O2S — CID 3502642

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

6-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3502642) has the molecular formula C29H21ClN4O2S and a molecular weight of 525.03 g/mol. Its IUPAC name is 6-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3502642
• Molecular Formula: C29H21ClN4O2S
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.11
• IUPAC Name: 6-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cn(CCOc3ccccc3Cl)c3ccccc23)C(=O)N=C2SC=C(c3ccccc3)N21
• InChI: InChI=1S/C29H21ClN4O2S/c30-23-11-5-7-13-26(23)36-15-14-33-17-20(21-10-4-6-12-24(21)33)16-22-27(31)34-25(19-8-2-1-3-9-19)18-37-29(34)32-28(22)35/h1-13,16-18,31H,14-15H2/b22-16?,31-27+
• InChIKey: YKYZQCDMMJPWRF-UCSCNDAUSA-N
• XLogP: 6.68
• TPSA: 70.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	6.68
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 3502642) is 6-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cn(CCOc3ccccc3Cl)c3ccccc23)C(=O)N=C2SC=C(c3ccccc3)N21.

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

The InChIKey is YKYZQCDMMJPWRF-UCSCNDAUSA-N. The full InChI is InChI=1S/C29H21ClN4O2S/c30-23-11-5-7-13-26(23)36-15-14-33-17-20(21-10-4-6-12-24(21)33)16-22-27(31)34-25(19-8-2-1-3-9-19)18-37-29(34)32-28(22)35/h1-13,16-18,31H,14-15H2/b22-16?,31-27+.

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

6-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 525.03 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3502642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).