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

C30H32N2O8S — CID 98172083

About 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98172083) has the molecular formula C30H32N2O8S and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98172083
• Molecular Formula: C30H32N2O8S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.19
• IUPAC Name: 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(OC)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)c1
• InChI: InChI=1S/C30H32N2O8S/c1-16(2)15-39-29(35)26-17(3)31-30-32(27(26)19-8-10-23(40-18(4)33)24(13-19)38-7)28(34)25(41-30)14-20-12-21(36-5)9-11-22(20)37-6/h8-14,16,27H,15H2,1-7H3/b25-14+/t27-/m0/s1
• InChIKey: KJUUDGBXWSOZOP-XGLZOBASSA-N
• XLogP: 3.39
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	3.39
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 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98172083) is 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(OC)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)c1.

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

The InChIKey is KJUUDGBXWSOZOP-XGLZOBASSA-N. The full InChI is InChI=1S/C30H32N2O8S/c1-16(2)15-39-29(35)26-17(3)31-30-32(27(26)19-8-10-23(40-18(4)33)24(13-19)38-7)28(34)25(41-30)14-20-12-21(36-5)9-11-22(20)37-6/h8-14,16,27H,15H2,1-7H3/b25-14+/t27-/m0/s1.

What are the key properties of 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 580.66 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98172083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).