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

C35H30N4O4S — CID 98171952

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

prop-2-enyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98171952) has the molecular formula C35H30N4O4S and a molecular weight of 602.72 g/mol. Its IUPAC name is prop-2-enyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98171952
• Molecular Formula: C35H30N4O4S
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.20
• IUPAC Name: prop-2-enyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-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-c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C35H30N4O4S/c1-5-19-43-34(41)30-23(3)36-35-39(32(30)25-15-17-28(42-4)18-16-25)33(40)29(44-35)20-26-21-38(27-9-7-6-8-10-27)37-31(26)24-13-11-22(2)12-14-24/h5-18,20-21,32H,1,19H2,2-4H3/b29-20+/t32-/m1/s1
• InChIKey: FDIHEDDXOLHKTD-XCQFLATRSA-N
• XLogP: 5.13
• TPSA: 87.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	5.13
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,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98171952) is prop-2-enyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-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-c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1.

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

The InChIKey is FDIHEDDXOLHKTD-XCQFLATRSA-N. The full InChI is InChI=1S/C35H30N4O4S/c1-5-19-43-34(41)30-23(3)36-35-39(32(30)25-15-17-28(42-4)18-16-25)33(40)29(44-35)20-26-21-38(27-9-7-6-8-10-27)37-31(26)24-13-11-22(2)12-14-24/h5-18,20-21,32H,1,19H2,2-4H3/b29-20+/t32-/m1/s1.

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

prop-2-enyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 602.72 g/mol, XLogP of 5.13, 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,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98171952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).