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

C37H39ClN2O6S — CID 5163125

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

ethyl 5-(4-chlorophenyl)-2-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5163125) has the molecular formula C37H39ClN2O6S and a molecular weight of 675.25 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-chlorophenyl)-2-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5163125
• Molecular Formula: C37H39ClN2O6S
• Molecular Weight: 675.25 g/mol
• Exact Mass: 674.22
• IUPAC Name: ethyl 5-(4-chlorophenyl)-2-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCCCOc1ccc(OCCOc2cccc(C=c3sc4n(c3=O)C(c3ccc(Cl)cc3)C(C(=O)OCC)=C(C)N=4)c2)cc1
• InChI: InChI=1S/C37H39ClN2O6S/c1-4-6-7-8-20-44-29-16-18-30(19-17-29)45-21-22-46-31-11-9-10-26(23-31)24-32-35(41)40-34(27-12-14-28(38)15-13-27)33(36(42)43-5-2)25(3)39-37(40)47-32/h9-19,23-24,34H,4-8,20-22H2,1-3H3
• InChIKey: ZFMZDCDATNWQDB-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.25
LogP ≤ 5	6.87
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 5-(4-chlorophenyl)-2-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5163125) is ethyl 5-(4-chlorophenyl)-2-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCCCOc1ccc(OCCOc2cccc(C=c3sc4n(c3=O)C(c3ccc(Cl)cc3)C(C(=O)OCC)=C(C)N=4)c2)cc1.

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

The InChIKey is ZFMZDCDATNWQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN2O6S/c1-4-6-7-8-20-44-29-16-18-30(19-17-29)45-21-22-46-31-11-9-10-26(23-31)24-32-35(41)40-34(27-12-14-28(38)15-13-27)33(36(42)43-5-2)25(3)39-37(40)47-32/h9-19,23-24,34H,4-8,20-22H2,1-3H3.

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

ethyl 5-(4-chlorophenyl)-2-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 675.25 g/mol, XLogP of 6.87, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-chlorophenyl)-2-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5163125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).