2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C29H25ClN4O5S — CID 3961119

About 2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3961119) has the molecular formula C29H25ClN4O5S and a molecular weight of 577.06 g/mol. Its IUPAC name is 2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3961119
• Molecular Formula: C29H25ClN4O5S
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.12
• IUPAC Name: 2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cc(OC)c(OCCOc3ccccc3Cl)c(OC)c2)C(=O)N=C2SC(Cc3ccccc3)=NN21
• InChI: InChI=1S/C29H25ClN4O5S/c1-36-23-15-19(16-24(37-2)26(23)39-13-12-38-22-11-7-6-10-21(22)30)14-20-27(31)34-29(32-28(20)35)40-25(33-34)17-18-8-4-3-5-9-18/h3-11,14-16,31H,12-13,17H2,1-2H3/b20-14?,31-27+
• InChIKey: FGUCQIXIBUWBRG-YGOFAKPISA-N
• XLogP: 5.68
• TPSA: 105.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3961119) is 2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cc(OC)c(OCCOc3ccccc3Cl)c(OC)c2)C(=O)N=C2SC(Cc3ccccc3)=NN21.

What is the InChIKey of 2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is FGUCQIXIBUWBRG-YGOFAKPISA-N. The full InChI is InChI=1S/C29H25ClN4O5S/c1-36-23-15-19(16-24(37-2)26(23)39-13-12-38-22-11-7-6-10-21(22)30)14-20-27(31)34-29(32-28(20)35)40-25(33-34)17-18-8-4-3-5-9-18/h3-11,14-16,31H,12-13,17H2,1-2H3/b20-14?,31-27+.

What are the key properties of 2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 577.06 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3961119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).