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

C28H26Cl2N2O6S — CID 2130825

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

2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2130825) has the molecular formula C28H26Cl2N2O6S and a molecular weight of 589.50 g/mol. Its IUPAC name is 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2130825
• Molecular Formula: C28H26Cl2N2O6S
• Molecular Weight: 589.50 g/mol
• Exact Mass: 588.09
• IUPAC Name: 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n32)ccc1OC(C)=O
• InChI: InChI=1S/C28H26Cl2N2O6S/c1-14(2)13-37-27(35)24-15(3)31-28-32(25(24)18-7-9-21(38-16(4)33)22(10-18)36-5)26(34)23(39-28)11-17-6-8-19(29)12-20(17)30/h6-12,14,25H,13H2,1-5H3/b23-11+/t25-/m0/s1
• InChIKey: SQBWNCPZDYCZJZ-HGKWLZTNSA-N
• XLogP: 4.68
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.50
LogP ≤ 5	4.68
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 (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2130825) is 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n32)ccc1OC(C)=O.

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

The InChIKey is SQBWNCPZDYCZJZ-HGKWLZTNSA-N. The full InChI is InChI=1S/C28H26Cl2N2O6S/c1-14(2)13-37-27(35)24-15(3)31-28-32(25(24)18-7-9-21(38-16(4)33)22(10-18)36-5)26(34)23(39-28)11-17-6-8-19(29)12-20(17)30/h6-12,14,25H,13H2,1-5H3/b23-11+/t25-/m0/s1.

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

2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 589.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2130825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).