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

C28H26N4O4S — CID 4773352

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

methyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4773352) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4773352
• Molecular Formula: C28H26N4O4S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.17
• IUPAC Name: methyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3c(C)nn(-c4ccccc4)c3C)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C28H26N4O4S/c1-16-22(18(3)32(30-16)20-9-7-6-8-10-20)15-23-26(33)31-25(19-11-13-21(35-4)14-12-19)24(27(34)36-5)17(2)29-28(31)37-23/h6-15,25H,1-5H3
• InChIKey: GFFXENPVCVBNBC-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 87.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4773352) is methyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3c(C)nn(-c4ccccc4)c3C)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is GFFXENPVCVBNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-16-22(18(3)32(30-16)20-9-7-6-8-10-20)15-23-26(33)31-25(19-11-13-21(35-4)14-12-19)24(27(34)36-5)17(2)29-28(31)37-23/h6-15,25H,1-5H3.

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

methyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 514.61 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4773352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).