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

C34H28N4O4S — CID 117069258

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

prop-2-enyl (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 117069258) has the molecular formula C34H28N4O4S and a molecular weight of 588.69 g/mol. Its IUPAC name is prop-2-enyl (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 117069258
• Molecular Formula: C34H28N4O4S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.18
• IUPAC Name: prop-2-enyl (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C34H28N4O4S/c1-4-19-42-33(40)29-22(2)35-34-38(31(29)24-15-17-27(41-3)18-16-24)32(39)28(43-34)20-25-21-37(26-13-9-6-10-14-26)36-30(25)23-11-7-5-8-12-23/h4-18,20-21,31H,1,19H2,2-3H3/b28-20+
• InChIKey: UONVPZIWKAJXJK-VFCFBJKWSA-N
• XLogP: 4.83
• TPSA: 87.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 117069258) is prop-2-enyl (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is UONVPZIWKAJXJK-VFCFBJKWSA-N. The full InChI is InChI=1S/C34H28N4O4S/c1-4-19-42-33(40)29-22(2)35-34-38(31(29)24-15-17-27(41-3)18-16-24)32(39)28(43-34)20-25-21-37(26-13-9-6-10-14-26)36-30(25)23-11-7-5-8-12-23/h4-18,20-21,31H,1,19H2,2-3H3/b28-20+.

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

prop-2-enyl (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 588.69 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 117069258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).