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

C36H38N2O6S — CID 4007085

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

ethyl 2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4007085) has the molecular formula C36H38N2O6S and a molecular weight of 626.78 g/mol. Its IUPAC name is ethyl 2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4007085
• Molecular Formula: C36H38N2O6S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.25
• IUPAC Name: ethyl 2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCCOc4ccc(C(C)(C)C)cc4)cc3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C36H38N2O6S/c1-7-42-34(40)31-23(2)37-35-38(32(31)25-10-16-27(41-6)17-11-25)33(39)30(45-35)22-24-8-14-28(15-9-24)43-20-21-44-29-18-12-26(13-19-29)36(3,4)5/h8-19,22,32H,7,20-21H2,1-6H3
• InChIKey: KSGGNFPKOOXGND-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
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 ethyl 2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4007085) is ethyl 2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCCOc4ccc(C(C)(C)C)cc4)cc3)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is KSGGNFPKOOXGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6S/c1-7-42-34(40)31-23(2)37-35-38(32(31)25-10-16-27(41-6)17-11-25)33(39)30(45-35)22-24-8-14-28(15-9-24)43-20-21-44-29-18-12-26(13-19-29)36(3,4)5/h8-19,22,32H,7,20-21H2,1-6H3.

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

ethyl 2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 626.78 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4007085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).