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

C36H42N2O7S — CID 5118975

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

propan-2-yl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5118975) has the molecular formula C36H42N2O7S and a molecular weight of 646.81 g/mol. Its IUPAC name is propan-2-yl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5118975
• Molecular Formula: C36H42N2O7S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.27
• IUPAC Name: propan-2-yl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c4)c(=O)n32)cc1
• InChI: InChI=1S/C36H42N2O7S/c1-19(2)44-33(42)28-20(3)37-34-38(29(28)23-12-14-24(15-13-23)32(41)43-11)31(40)27(46-34)18-22-16-25(35(5,6)7)30(45-21(4)39)26(17-22)36(8,9)10/h12-19,29H,1-11H3
• InChIKey: KFWJIOZFRKPLEN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 113.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	5.49
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 propan-2-yl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5118975) is propan-2-yl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)c1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c4)c(=O)n32)cc1.

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

The InChIKey is KFWJIOZFRKPLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O7S/c1-19(2)44-33(42)28-20(3)37-34-38(29(28)23-12-14-24(15-13-23)32(41)43-11)31(40)27(46-34)18-22-16-25(35(5,6)7)30(45-21(4)39)26(17-22)36(8,9)10/h12-19,29H,1-11H3.

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

propan-2-yl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 646.81 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5118975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).