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

C32H29BrN2O9S — CID 90486561

About acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]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-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 90486561) has the molecular formula C32H29BrN2O9S and a molecular weight of 697.56 g/mol. Its IUPAC name is acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]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-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 90486561
• Molecular Formula: C32H29BrN2O9S
• Molecular Weight: 697.56 g/mol
• Exact Mass: 696.08
• IUPAC Name: acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]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/c3ccc(-c4cccc(Br)c4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C30H25BrN2O7S.C2H4O2/c1-5-38-29(36)26-16(2)32-30-33(27(26)19-9-11-23(39-17(3)34)24(14-19)37-4)28(35)25(41-30)15-21-10-12-22(40-21)18-7-6-8-20(31)13-18;1-2(3)4/h6-15,27H,5H2,1-4H3;1H3,(H,3,4)/b25-15+
• InChIKey: QCNYHNZBPSUDOM-BUWMAIPZSA-N
• XLogP: 4.85
• TPSA: 146.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.56
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
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 acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]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-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 90486561) is acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]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-[[5-(3-bromophenyl)furan-2-yl]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-[[5-(3-bromophenyl)furan-2-yl]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/c3ccc(-c4cccc(Br)c4)o3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is QCNYHNZBPSUDOM-BUWMAIPZSA-N. The full InChI is InChI=1S/C30H25BrN2O7S.C2H4O2/c1-5-38-29(36)26-16(2)32-30-33(27(26)19-9-11-23(39-17(3)34)24(14-19)37-4)28(35)25(41-30)15-21-10-12-22(40-21)18-7-6-8-20(31)13-18;1-2(3)4/h6-15,27H,5H2,1-4H3;1H3,(H,3,4)/b25-15+;.

What are the key properties of acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]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-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 697.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;ethyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 90486561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).