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

C33H28N4O4S — CID 6056976

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

ethyl (2Z)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6056976) has the molecular formula C33H28N4O4S and a molecular weight of 576.68 g/mol. Its IUPAC name is ethyl (2Z)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6056976
• Molecular Formula: C33H28N4O4S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.18
• IUPAC Name: ethyl (2Z)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C33H28N4O4S/c1-4-41-32(39)28-21(2)34-33-37(30(28)23-11-7-5-8-12-23)31(38)27(42-33)19-24-20-36(25-13-9-6-10-14-25)35-29(24)22-15-17-26(40-3)18-16-22/h5-20,30H,4H2,1-3H3/b27-19-
• InChIKey: VCDXSGHHMPFQFU-DIBXZPPDSA-N
• XLogP: 4.66
• TPSA: 87.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6056976) is ethyl (2Z)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2C1c1ccccc1.

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

The InChIKey is VCDXSGHHMPFQFU-DIBXZPPDSA-N. The full InChI is InChI=1S/C33H28N4O4S/c1-4-41-32(39)28-21(2)34-33-37(30(28)23-11-7-5-8-12-23)31(38)27(42-33)19-24-20-36(25-13-9-6-10-14-25)35-29(24)22-15-17-26(40-3)18-16-22/h5-20,30H,4H2,1-3H3/b27-19-.

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

ethyl (2Z)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 576.68 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6056976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).