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

C36H32N4O4S2 — CID 5258927

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

prop-2-enyl 2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5258927) has the molecular formula C36H32N4O4S2 and a molecular weight of 648.81 g/mol. Its IUPAC name is prop-2-enyl 2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5258927
• Molecular Formula: C36H32N4O4S2
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.19
• IUPAC Name: prop-2-enyl 2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OCC)cc3)c(=O)n2C1c1ccc(SC)cc1
• InChI: InChI=1S/C36H32N4O4S2/c1-5-20-44-35(42)31-23(3)37-36-40(33(31)25-14-18-29(45-4)19-15-25)34(41)30(46-36)21-26-22-39(27-10-8-7-9-11-27)38-32(26)24-12-16-28(17-13-24)43-6-2/h5,7-19,21-22,33H,1,6,20H2,2-4H3
• InChIKey: XPJULSVMZVTAJB-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 87.71 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5258927) is prop-2-enyl 2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OCC)cc3)c(=O)n2C1c1ccc(SC)cc1.

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

The InChIKey is XPJULSVMZVTAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O4S2/c1-5-20-44-35(42)31-23(3)37-36-40(33(31)25-14-18-29(45-4)19-15-25)34(41)30(46-36)21-26-22-39(27-10-8-7-9-11-27)38-32(26)24-12-16-28(17-13-24)43-6-2/h5,7-19,21-22,33H,1,6,20H2,2-4H3.

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

prop-2-enyl 2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 648.81 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5258927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).