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

C28H25ClN4O3S — CID 129444674

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

ethyl (5S)-5-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444674) has the molecular formula C28H25ClN4O3S and a molecular weight of 533.05 g/mol. Its IUPAC name is ethyl (5S)-5-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444674
• Molecular Formula: C28H25ClN4O3S
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.13
• IUPAC Name: ethyl (5S)-5-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H25ClN4O3S/c1-5-36-27(35)24-17(3)30-28-32(25(24)19-11-13-20(29)14-12-19)26(34)23(37-28)15-22-16(2)31-33(18(22)4)21-9-7-6-8-10-21/h6-15,25H,5H2,1-4H3/t25-/m0/s1
• InChIKey: VNLMVIIKZAFSCS-VWLOTQADSA-N
• XLogP: 4.25
• 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	533.05
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444674) is ethyl (5S)-5-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is VNLMVIIKZAFSCS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25ClN4O3S/c1-5-36-27(35)24-17(3)30-28-32(25(24)19-11-13-20(29)14-12-19)26(34)23(37-28)15-22-16(2)31-33(18(22)4)21-9-7-6-8-10-21/h6-15,25H,5H2,1-4H3/t25-/m0/s1.

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

ethyl (5S)-5-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.05 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).