ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H28N4O5S — CID 7995100

About ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 7995100) has the molecular formula C34H28N4O5S and a molecular weight of 604.69 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 7995100
• Molecular Formula: C34H28N4O5S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.18
• IUPAC Name: ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1
• InChI: InChI=1S/C34H28N4O5S/c1-4-42-33(41)29-21(2)35-34-38(31(29)24-15-17-27(18-16-24)43-22(3)39)32(40)28(44-34)19-25-20-37(26-13-9-6-10-14-26)36-30(25)23-11-7-5-8-12-23/h5-20,31H,4H2,1-3H3/b28-19-/t31-/m0/s1
• InChIKey: VXZDVZZUUMHTCB-POKSHJSXSA-N
• XLogP: 4.58
• TPSA: 104.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
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 ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 7995100) is ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1.

What is the InChIKey of ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VXZDVZZUUMHTCB-POKSHJSXSA-N. The full InChI is InChI=1S/C34H28N4O5S/c1-4-42-33(41)29-21(2)35-34-38(31(29)24-15-17-27(18-16-24)43-22(3)39)32(40)28(44-34)19-25-20-37(26-13-9-6-10-14-26)36-30(25)23-11-7-5-8-12-23/h5-20,31H,4H2,1-3H3/b28-19-/t31-/m0/s1.

What are the key properties of ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 604.69 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 7995100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).