benzyl 2-[(4-acetyloxyphenyl)methylidene]-5-(2-benzyl-1,3-dioxol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H28N2O7S — CID 173142525

About benzyl 2-[(4-acetyloxyphenyl)methylidene]-5-(2-benzyl-1,3-dioxol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl 2-[(4-acetyloxyphenyl)methylidene]-5-(2-benzyl-1,3-dioxol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 173142525) has the molecular formula C34H28N2O7S and a molecular weight of 608.67 g/mol. Its IUPAC name is benzyl 2-[(4-acetyloxyphenyl)methylidene]-5-(2-benzyl-1,3-dioxol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[(4-acetyloxyphenyl)methylidene]-5-(2-benzyl-1,3-dioxol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 173142525
• Molecular Formula: C34H28N2O7S
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.16
• IUPAC Name: benzyl 2-[(4-acetyloxyphenyl)methylidene]-5-(2-benzyl-1,3-dioxol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC(=O)Oc1ccc(C=c2sc3n(c2=O)C(C2=COC(Cc4ccccc4)O2)C(C(=O)OCc2ccccc2)=C(C)N=3)cc1
• InChI: InChI=1S/C34H28N2O7S/c1-21-30(33(39)41-19-25-11-7-4-8-12-25)31(27-20-40-29(43-27)18-23-9-5-3-6-10-23)36-32(38)28(44-34(36)35-21)17-24-13-15-26(16-14-24)42-22(2)37/h3-17,20,29,31H,18-19H2,1-2H3
• InChIKey: DMVHIPXDPAAEMB-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[(4-acetyloxyphenyl)methylidene]-5-(2-benzyl-1,3-dioxol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 173142525) is benzyl 2-[(4-acetyloxyphenyl)methylidene]-5-(2-benzyl-1,3-dioxol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 2-[(4-acetyloxyphenyl)methylidene]-5-(2-benzyl-1,3-dioxol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC(=O)Oc1ccc(C=c2sc3n(c2=O)C(C2=COC(Cc4ccccc4)O2)C(C(=O)OCc2ccccc2)=C(C)N=3)cc1.

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

The InChIKey is DMVHIPXDPAAEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O7S/c1-21-30(33(39)41-19-25-11-7-4-8-12-25)31(27-20-40-29(43-27)18-23-9-5-3-6-10-23)36-32(38)28(44-34(36)35-21)17-24-13-15-26(16-14-24)42-22(2)37/h3-17,20,29,31H,18-19H2,1-2H3.

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

benzyl 2-[(4-acetyloxyphenyl)methylidene]-5-(2-benzyl-1,3-dioxol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 608.67 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(4-acetyloxyphenyl)methylidene]-5-(2-benzyl-1,3-dioxol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 173142525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).