benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H32N2O7S — CID 4628674

About benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4628674) has the molecular formula C34H32N2O7S and a molecular weight of 612.70 g/mol. Its IUPAC name is benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4628674
• Molecular Formula: C34H32N2O7S
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.19
• IUPAC Name: benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4)c(=O)n32)cc1OC
• InChI: InChI=1S/C34H32N2O7S/c1-6-16-42-26-15-13-24(19-28(26)41-5)31-30(33(38)43-20-22-10-8-7-9-11-22)21(2)35-34-36(31)32(37)29(44-34)18-23-12-14-25(39-3)27(17-23)40-4/h6-15,17-19,31H,1,16,20H2,2-5H3
• InChIKey: VELBCGRTCOYKER-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4628674) is benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4)c(=O)n32)cc1OC.

What is the InChIKey of benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VELBCGRTCOYKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O7S/c1-6-16-42-26-15-13-24(19-28(26)41-5)31-30(33(38)43-20-22-10-8-7-9-11-22)21(2)35-34-36(31)32(37)29(44-34)18-23-12-14-25(39-3)27(17-23)40-4/h6-15,17-19,31H,1,16,20H2,2-5H3.

What are the key properties of benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 612.70 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4628674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).