methyl (2E,5R)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H25N3O4S — CID 126038150

About methyl (2E,5R)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126038150) has the molecular formula C31H25N3O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is methyl (2E,5R)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126038150
• Molecular Formula: C31H25N3O4S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.16
• IUPAC Name: methyl (2E,5R)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(OCc4ccc(C#N)cc4)cc3)c2=O)=N1
• InChI: InChI=1S/C31H25N3O4S/c1-3-25-27(30(36)37-2)28(23-7-5-4-6-8-23)34-29(35)26(39-31(34)33-25)17-20-13-15-24(16-14-20)38-19-22-11-9-21(18-32)10-12-22/h4-17,28H,3,19H2,1-2H3/b26-17+/t28-/m1/s1
• InChIKey: KMADYKMOYMGLMY-XQNWCSQWSA-N
• XLogP: 4.25
• TPSA: 93.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5R)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126038150) is methyl (2E,5R)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(OCc4ccc(C#N)cc4)cc3)c2=O)=N1.

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

The InChIKey is KMADYKMOYMGLMY-XQNWCSQWSA-N. The full InChI is InChI=1S/C31H25N3O4S/c1-3-25-27(30(36)37-2)28(23-7-5-4-6-8-23)34-29(35)26(39-31(34)33-25)17-20-13-15-24(16-14-20)38-19-22-11-9-21(18-32)10-12-22/h4-17,28H,3,19H2,1-2H3/b26-17+/t28-/m1/s1.

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

methyl (2E,5R)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 535.63 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126038150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).