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

C34H27FN4O3S — CID 98535044

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

ethyl (2Z,5S)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98535044) has the molecular formula C34H27FN4O3S and a molecular weight of 590.68 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98535044
• Molecular Formula: C34H27FN4O3S
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.18
• IUPAC Name: ethyl (2Z,5S)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2[C@H]1/C=C/c1ccccc1
• InChI: InChI=1S/C34H27FN4O3S/c1-3-42-33(41)30-22(2)36-34-39(28(30)19-14-23-10-6-4-7-11-23)32(40)29(43-34)20-25-21-38(27-12-8-5-9-13-27)37-31(25)24-15-17-26(35)18-16-24/h4-21,28H,3H2,1-2H3/b19-14+,29-20-/t28-/m0/s1
• InChIKey: YCNMEPJEKAPEHQ-SAODDSMRSA-N
• XLogP: 5.46
• TPSA: 78.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98535044) is ethyl (2Z,5S)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2[C@H]1/C=C/c1ccccc1.

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

The InChIKey is YCNMEPJEKAPEHQ-SAODDSMRSA-N. The full InChI is InChI=1S/C34H27FN4O3S/c1-3-42-33(41)30-22(2)36-34-39(28(30)19-14-23-10-6-4-7-11-23)32(40)29(43-34)20-25-21-38(27-12-8-5-9-13-27)37-31(25)24-15-17-26(35)18-16-24/h4-21,28H,3H2,1-2H3/b19-14+,29-20-/t28-/m0/s1.

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

ethyl (2Z,5S)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98535044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).