acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C39H40N4O7S — CID 56684038

About acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 56684038) has the molecular formula C39H40N4O7S and a molecular weight of 708.84 g/mol. Its IUPAC name is acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-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: acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 56684038
• Molecular Formula: C39H40N4O7S
• Molecular Weight: 708.84 g/mol
• Exact Mass: 708.26
• IUPAC Name: acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC(=O)O.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1
• InChI: InChI=1S/C37H36N4O5S.C2H4O2/c1-5-7-21-46-30-19-13-25(14-20-30)33-27(23-40(39-33)28-11-9-8-10-12-28)22-31-35(42)41-34(26-15-17-29(44-4)18-16-26)32(36(43)45-6-2)24(3)38-37(41)47-31;1-2(3)4/h8-20,22-23,34H,5-7,21H2,1-4H3;1H3,(H,3,4)/b31-22+
• InChIKey: YOJNXIQENYGXHV-OZCCWUSDSA-N
• XLogP: 5.93
• TPSA: 134.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.84
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-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 acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 56684038) is acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-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 acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-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 acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC(=O)O.CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.

What is the InChIKey of acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-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 YOJNXIQENYGXHV-OZCCWUSDSA-N. The full InChI is InChI=1S/C37H36N4O5S.C2H4O2/c1-5-7-21-46-30-19-13-25(14-20-30)33-27(23-40(39-33)28-11-9-8-10-12-28)22-31-35(42)41-34(26-15-17-29(44-4)18-16-26)32(36(43)45-6-2)24(3)38-37(41)47-31;1-2(3)4/h8-20,22-23,34H,5-7,21H2,1-4H3;1H3,(H,3,4)/b31-22+;.

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

acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-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 708.84 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-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 56684038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).