methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H40N2O8S — CID 5168884

About methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5168884) has the molecular formula C35H40N2O8S and a molecular weight of 648.78 g/mol. Its IUPAC name is methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5168884
• Molecular Formula: C35H40N2O8S
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.25
• IUPAC Name: methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C35H40N2O8S/c1-18-28(32(41)43-11)29(22-12-13-25(44-19(2)38)26(17-22)42-10)37-31(40)27(46-33(37)36-18)16-21-14-23(34(4,5)6)30(45-20(3)39)24(15-21)35(7,8)9/h12-17,29H,1-11H3
• InChIKey: DSPUFTWVBQVCKB-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 122.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5168884) is methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

What is the InChIKey of methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DSPUFTWVBQVCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O8S/c1-18-28(32(41)43-11)29(22-12-13-25(44-19(2)38)26(17-22)42-10)37-31(40)27(46-33(37)36-18)16-21-14-23(34(4,5)6)30(45-20(3)39)24(15-21)35(7,8)9/h12-17,29H,1-11H3.

What are the key properties of methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 648.78 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5168884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).