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

C32H26N4O3S — CID 129442006

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

methyl (5R)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442006) has the molecular formula C32H26N4O3S and a molecular weight of 546.65 g/mol. Its IUPAC name is methyl (5R)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442006
• Molecular Formula: C32H26N4O3S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.17
• IUPAC Name: methyl (5R)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C32H26N4O3S/c1-20-14-16-22(17-15-20)28-24(19-35(34-28)25-12-8-5-9-13-25)18-26-30(37)36-29(23-10-6-4-7-11-23)27(31(38)39-3)21(2)33-32(36)40-26/h4-19,29H,1-3H3/t29-/m1/s1
• InChIKey: DDUAOQKIQXNVSN-GDLZYMKVSA-N
• XLogP: 4.57
• TPSA: 78.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442006) is methyl (5R)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5R)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is DDUAOQKIQXNVSN-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H26N4O3S/c1-20-14-16-22(17-15-20)28-24(19-35(34-28)25-12-8-5-9-13-25)18-26-30(37)36-29(23-10-6-4-7-11-23)27(31(38)39-3)21(2)33-32(36)40-26/h4-19,29H,1-3H3/t29-/m1/s1.

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

methyl (5R)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).