acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H30N2O10S — CID 51059904

About acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 51059904) has the molecular formula C30H30N2O10S and a molecular weight of 610.64 g/mol. Its IUPAC name is acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 51059904
• Molecular Formula: C30H30N2O10S
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.16
• IUPAC Name: acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC(=O)O.CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C28H26N2O8S.C2H4O2/c1-6-36-27(34)24-15(2)29-28-30(25(24)19-11-12-21(38-17(4)32)22(13-19)35-5)26(33)23(39-28)14-18-9-7-8-10-20(18)37-16(3)31;1-2(3)4/h7-14,25H,6H2,1-5H3;1H3,(H,3,4)/b23-14+
• InChIKey: MSQWHNDBJYGPOK-MHVDTSALSA-N
• XLogP: 2.75
• TPSA: 159.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
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 acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 51059904) is acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC(=O)O.CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is MSQWHNDBJYGPOK-MHVDTSALSA-N. The full InChI is InChI=1S/C28H26N2O8S.C2H4O2/c1-6-36-27(34)24-15(2)29-28-30(25(24)19-11-12-21(38-17(4)32)22(13-19)35-5)26(33)23(39-28)14-18-9-7-8-10-20(18)37-16(3)31;1-2(3)4/h7-14,25H,6H2,1-5H3;1H3,(H,3,4)/b23-14+;.

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

acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 610.64 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 51059904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).