2-methylpropyl 5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H32N2O6S — CID 3324195

About 2-methylpropyl 5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3324195) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is 2-methylpropyl 5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3324195
• Molecular Formula: C30H32N2O6S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.20
• IUPAC Name: 2-methylpropyl 5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc(C)cc4)c(=O)n32)ccc1OC(C)=O
• InChI: InChI=1S/C30H32N2O6S/c1-7-36-24-15-22(12-13-23(24)38-20(6)33)27-26(29(35)37-16-17(2)3)19(5)31-30-32(27)28(34)25(39-30)14-21-10-8-18(4)9-11-21/h8-15,17,27H,7,16H2,1-6H3
• InChIKey: PSIBNQUDXJKLKG-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3324195) is 2-methylpropyl 5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl 5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc(C)cc4)c(=O)n32)ccc1OC(C)=O.

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

The InChIKey is PSIBNQUDXJKLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-7-36-24-15-22(12-13-23(24)38-20(6)33)27-26(29(35)37-16-17(2)3)19(5)31-30-32(27)28(34)25(39-30)14-21-10-8-18(4)9-11-21/h8-15,17,27H,7,16H2,1-6H3.

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

2-methylpropyl 5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 548.66 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3324195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).