propan-2-yl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H36N2O6S — CID 3513884

About propan-2-yl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3513884) has the molecular formula C31H36N2O6S and a molecular weight of 564.70 g/mol. Its IUPAC name is propan-2-yl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3513884
• Molecular Formula: C31H36N2O6S
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.23
• IUPAC Name: propan-2-yl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(O)c(OCC)c4)c(=O)n32)cc1
• InChI: InChI=1S/C31H36N2O6S/c1-6-8-9-16-38-23-13-11-22(12-14-23)28-27(30(36)39-19(3)4)20(5)32-31-33(28)29(35)26(40-31)18-21-10-15-24(34)25(17-21)37-7-2/h10-15,17-19,28,34H,6-9,16H2,1-5H3
• InChIKey: SJGUUNKITMXJNA-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3513884) is propan-2-yl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(O)c(OCC)c4)c(=O)n32)cc1.

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

The InChIKey is SJGUUNKITMXJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6S/c1-6-8-9-16-38-23-13-11-22(12-14-23)28-27(30(36)39-19(3)4)20(5)32-31-33(28)29(35)26(40-31)18-21-10-15-24(34)25(17-21)37-7-2/h10-15,17-19,28,34H,6-9,16H2,1-5H3.

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

propan-2-yl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 564.70 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3513884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).