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

C32H34N2O9S — CID 98172044

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

2-methylpropyl (2E,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98172044) has the molecular formula C32H34N2O9S and a molecular weight of 622.70 g/mol. Its IUPAC name is 2-methylpropyl (2E,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (2E,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98172044
• Molecular Formula: C32H34N2O9S
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.20
• IUPAC Name: 2-methylpropyl (2E,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1OC(C)=O
• InChI: InChI=1S/C32H34N2O9S/c1-8-40-26-13-21(9-11-24(26)43-20(6)36)14-27-30(37)34-29(22-10-12-23(42-19(5)35)25(15-22)39-7)28(18(4)33-32(34)44-27)31(38)41-16-17(2)3/h9-15,17,29H,8,16H2,1-7H3/b27-14+/t29-/m0/s1
• InChIKey: ZFXGZJOLDMCEOE-ZTJHJZSNSA-N
• XLogP: 3.69
• TPSA: 131.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (2E,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98172044) is 2-methylpropyl (2E,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)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 2-methylpropyl (2E,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl (2E,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1OC(C)=O.

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

The InChIKey is ZFXGZJOLDMCEOE-ZTJHJZSNSA-N. The full InChI is InChI=1S/C32H34N2O9S/c1-8-40-26-13-21(9-11-24(26)43-20(6)36)14-27-30(37)34-29(22-10-12-23(42-19(5)35)25(15-22)39-7)28(18(4)33-32(34)44-27)31(38)41-16-17(2)3/h9-15,17,29H,8,16H2,1-7H3/b27-14+/t29-/m0/s1.

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

2-methylpropyl (2E,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)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 622.70 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2E,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)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 98172044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).