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

C29H28N4O3S — CID 126008573

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

ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126008573) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126008573
• Molecular Formula: C29H28N4O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.19
• IUPAC Name: ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C29H28N4O3S/c1-6-36-28(35)25-19(4)30-29-32(26(25)21-14-12-17(2)13-15-21)27(34)24(37-29)16-23-18(3)31-33(20(23)5)22-10-8-7-9-11-22/h7-16,26H,6H2,1-5H3/b24-16+/t26-/m0/s1
• InChIKey: RLGCZAWWEGKLHA-MKWGYRPRSA-N
• XLogP: 3.91
• TPSA: 78.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126008573) is ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccc(C)cc1.

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

The InChIKey is RLGCZAWWEGKLHA-MKWGYRPRSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-6-36-28(35)25-19(4)30-29-32(26(25)21-14-12-17(2)13-15-21)27(34)24(37-29)16-23-18(3)31-33(20(23)5)22-10-8-7-9-11-22/h7-16,26H,6H2,1-5H3/b24-16+/t26-/m0/s1.

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

ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 512.64 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126008573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).