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

C27H26N2O8S — CID 6107513

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

methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6107513) has the molecular formula C27H26N2O8S and a molecular weight of 538.58 g/mol. Its IUPAC name is methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6107513
• Molecular Formula: C27H26N2O8S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.14
• IUPAC Name: methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C27H26N2O8S/c1-14-23(26(32)36-6)24(17-8-10-19(37-15(2)30)21(13-17)35-5)29-25(31)22(38-27(29)28-14)12-16-7-9-18(33-3)20(11-16)34-4/h7-13,24H,1-6H3/b22-12-
• InChIKey: OXUDQCZVXPPOBQ-UUYOSTAYSA-N
• XLogP: 2.36
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	2.36
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 methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6107513) is methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is OXUDQCZVXPPOBQ-UUYOSTAYSA-N. The full InChI is InChI=1S/C27H26N2O8S/c1-14-23(26(32)36-6)24(17-8-10-19(37-15(2)30)21(13-17)35-5)29-25(31)22(38-27(29)28-14)12-16-7-9-18(33-3)20(11-16)34-4/h7-13,24H,1-6H3/b22-12-.

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

methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 538.58 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6107513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).