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

C27H24N2O8S — CID 44721869

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

methyl (2E)-2-[(2,4-diacetyloxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 44721869) has the molecular formula C27H24N2O8S and a molecular weight of 536.56 g/mol. Its IUPAC name is methyl (2E)-2-[(2,4-diacetyloxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E)-2-[(2,4-diacetyloxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 44721869
• Molecular Formula: C27H24N2O8S
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.13
• IUPAC Name: methyl (2E)-2-[(2,4-diacetyloxyphenyl)methylidene]-5-(4-methoxyphenyl)-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)=O)cc3OC(C)=O)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C27H24N2O8S/c1-14-23(26(33)35-5)24(17-6-9-19(34-4)10-7-17)29-25(32)22(38-27(29)28-14)12-18-8-11-20(36-15(2)30)13-21(18)37-16(3)31/h6-13,24H,1-5H3/b22-12+
• InChIKey: ADNUJAJXWQWULX-WSDLNYQXSA-N
• XLogP: 2.27
• TPSA: 122.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	2.27
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 (2E)-2-[(2,4-diacetyloxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E)-2-[(2,4-diacetyloxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 44721869) is methyl (2E)-2-[(2,4-diacetyloxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E)-2-[(2,4-diacetyloxyphenyl)methylidene]-5-(4-methoxyphenyl)-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)=O)cc3OC(C)=O)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is ADNUJAJXWQWULX-WSDLNYQXSA-N. The full InChI is InChI=1S/C27H24N2O8S/c1-14-23(26(33)35-5)24(17-6-9-19(34-4)10-7-17)29-25(32)22(38-27(29)28-14)12-18-8-11-20(36-15(2)30)13-21(18)37-16(3)31/h6-13,24H,1-5H3/b22-12+.

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

methyl (2E)-2-[(2,4-diacetyloxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[(2,4-diacetyloxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 44721869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).