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

C30H30N4O4S — CID 126006197

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

ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126006197) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-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]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126006197
• Molecular Formula: C30H30N4O4S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.20
• IUPAC Name: ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-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(OCC)cc1
• InChI: InChI=1S/C30H30N4O4S/c1-6-37-23-15-13-21(14-16-23)27-26(29(36)38-7-2)19(4)31-30-33(27)28(35)25(39-30)17-24-18(3)32-34(20(24)5)22-11-9-8-10-12-22/h8-17,27H,6-7H2,1-5H3/b25-17+/t27-/m0/s1
• InChIKey: UZVITZAOTYKLKX-CSJROMOCSA-N
• XLogP: 4.00
• TPSA: 87.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-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]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126006197) is ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-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]-5-(4-ethoxyphenyl)-7-methyl-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]-5-(4-ethoxyphenyl)-7-methyl-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(OCC)cc1.

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

The InChIKey is UZVITZAOTYKLKX-CSJROMOCSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-6-37-23-15-13-21(14-16-23)27-26(29(36)38-7-2)19(4)31-30-33(27)28(35)25(39-30)17-24-18(3)32-34(20(24)5)22-11-9-8-10-12-22/h8-17,27H,6-7H2,1-5H3/b25-17+/t27-/m0/s1.

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

ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 542.66 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126006197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).