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

C27H24Cl2N2O8S — CID 56684045

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

acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 56684045) has the molecular formula C27H24Cl2N2O8S and a molecular weight of 607.47 g/mol. Its IUPAC name is acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 56684045
• Molecular Formula: C27H24Cl2N2O8S
• Molecular Weight: 607.47 g/mol
• Exact Mass: 606.06
• IUPAC Name: acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC(=O)O.COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C25H20Cl2N2O6S.C2H4O2/c1-12-21(24(32)34-4)22(15-6-8-18(35-13(2)30)19(9-15)33-3)29-23(31)20(36-25(29)28-12)10-14-5-7-16(26)11-17(14)27;1-2(3)4/h5-11,22H,1-4H3;1H3,(H,3,4)/b20-10+
• InChIKey: JTOICOBKYSDMCX-XZISABOOSA-N
• XLogP: 3.74
• TPSA: 133.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.47
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 56684045) is acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC(=O)O.COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is JTOICOBKYSDMCX-XZISABOOSA-N. The full InChI is InChI=1S/C25H20Cl2N2O6S.C2H4O2/c1-12-21(24(32)34-4)22(15-6-8-18(35-13(2)30)19(9-15)33-3)29-23(31)20(36-25(29)28-12)10-14-5-7-16(26)11-17(14)27;1-2(3)4/h5-11,22H,1-4H3;1H3,(H,3,4)/b20-10+;.

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

acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 607.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 56684045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).